14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C354H202N30S8 — CID 165106505

About 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 165106505) has the molecular formula C354H202N30S8 and a molecular weight of 5132.26 g/mol. Its IUPAC name is 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 165106505
• Molecular Formula: C354H202N30S8
• Molecular Weight: 5132.26 g/mol
• Exact Mass: 5127.45
• IUPAC Name: 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccccc34)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ncccc34)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cn3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)nc3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)ccc4c3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc4ncc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)cc4c3)ccnc12.c1cnc2c(c1)ccc1c(-c3cnc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)nc3)ccnc12
• InChI: InChI=1S/2C47H27N3S.2C46H26N4S.C43H25N3S.2C42H24N4S.C41H23N5S/c1-3-9-41-39(8-1)43-40(22-21-38-36-7-2-4-10-42(36)51-47(38)43)44(50-41)30-13-11-28(12-14-30)31-15-16-33-27-34(18-17-32(33)26-31)35-23-25-49-46-37(35)20-19-29-6-5-24-48-45(29)46;1-2-10-33-32(9-1)31(21-22-34(33)35-25-27-49-46-37(35)20-19-29-8-7-26-48-45(29)46)28-15-17-30(18-16-28)44-40-24-23-38-36-11-4-6-14-42(36)51-47(38)43(40)39-12-3-5-13-41(39)50-44;1-3-11-39-37(9-1)41-38(22-21-36-33-8-2-4-12-40(33)51-46(36)41)42(50-39)29-15-13-27(14-16-29)30-19-20-31(34-10-6-25-48-44(30)34)32-23-26-49-45-35(32)18-17-28-7-5-24-47-43(28)45;1-3-9-40-37(8-1)42-38(19-18-36-34-7-2-4-10-41(34)51-46(36)42)43(50-40)29-13-11-27(12-14-29)32-25-31-24-30(16-20-39(31)49-26-32)33-21-23-48-45-35(33)17-15-28-6-5-22-47-44(28)45;1-3-9-37-35(8-1)39-36(22-21-34-32-7-2-4-10-38(32)47-43(34)39)40(46-37)30-17-13-27(14-18-30)26-11-15-28(16-12-26)31-23-25-45-42-33(31)20-19-29-6-5-24-44-41(29)42;1-3-9-36-33(8-1)38-34(19-18-32-30-7-2-4-10-37(30)47-42(32)38)39(46-36)27-13-11-25(12-14-27)35-20-16-28(24-45-35)29-21-23-44-41-31(29)17-15-26-6-5-22-43-40(26)41;1-3-9-36-33(8-1)38-34(19-18-32-30-7-2-4-10-37(30)47-42(32)38)39(46-36)27-13-11-25(12-14-27)28-16-20-35(45-24-28)29-21-23-44-41-31(29)17-15-26-6-5-22-43-40(26)41;1-3-9-34-32(8-1)36-33(18-17-31-29-7-2-4-10-35(29)47-40(31)36)37(46-34)25-11-13-26(14-12-25)41-44-22-27(23-45-41)28-19-21-43-39-30(28)16-15-24-6-5-20-42-38(24)39/h2*1-27H;2*1-26H;1-25H;2*1-24H;1-23H
• InChIKey: ZFJUGRJYDSPLSI-UHFFFAOYSA-N
• XLogP: 95.81
• TPSA: 386.70 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 392
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5132.26
LogP ≤ 5	95.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 165106505) is 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccccc34)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ncccc34)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cn3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)nc3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)ccc4c3)ccnc12.c1cnc2c(c1)ccc1c(-c3ccc4ncc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)cc4c3)ccnc12.c1cnc2c(c1)ccc1c(-c3cnc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)nc3)ccnc12.

What is the InChIKey of 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is ZFJUGRJYDSPLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H27N3S.2C46H26N4S.C43H25N3S.2C42H24N4S.C41H23N5S/c1-3-9-41-39(8-1)43-40(22-21-38-36-7-2-4-10-42(36)51-47(38)43)44(50-41)30-13-11-28(12-14-30)31-15-16-33-27-34(18-17-32(33)26-31)35-23-25-49-46-37(35)20-19-29-6-5-24-48-45(29)46;1-2-10-33-32(9-1)31(21-22-34(33)35-25-27-49-46-37(35)20-19-29-8-7-26-48-45(29)46)28-15-17-30(18-16-28)44-40-24-23-38-36-11-4-6-14-42(36)51-47(38)43(40)39-12-3-5-13-41(39)50-44;1-3-11-39-37(9-1)41-38(22-21-36-33-8-2-4-12-40(33)51-46(36)41)42(50-39)29-15-13-27(14-16-29)30-19-20-31(34-10-6-25-48-44(30)34)32-23-26-49-45-35(32)18-17-28-7-5-24-47-43(28)45;1-3-9-40-37(8-1)42-38(19-18-36-34-7-2-4-10-41(34)51-46(36)42)43(50-40)29-13-11-27(12-14-29)32-25-31-24-30(16-20-39(31)49-26-32)33-21-23-48-45-35(33)17-15-28-6-5-22-47-44(28)45;1-3-9-37-35(8-1)39-36(22-21-34-32-7-2-4-10-38(32)47-43(34)39)40(46-37)30-17-13-27(14-18-30)26-11-15-28(16-12-26)31-23-25-45-42-33(31)20-19-29-6-5-24-44-41(29)42;1-3-9-36-33(8-1)38-34(19-18-32-30-7-2-4-10-37(30)47-42(32)38)39(46-36)27-13-11-25(12-14-27)35-20-16-28(24-45-35)29-21-23-44-41-31(29)17-15-26-6-5-22-43-40(26)41;1-3-9-36-33(8-1)38-34(19-18-32-30-7-2-4-10-37(30)47-42(32)38)39(46-36)27-13-11-25(12-14-27)28-16-20-35(45-24-28)29-21-23-44-41-31(29)17-15-26-6-5-22-43-40(26)41;1-3-9-34-32(8-1)36-33(18-17-31-29-7-2-4-10-35(29)47-40(31)36)37(46-34)25-11-13-26(14-12-25)41-44-22-27(23-45-41)28-19-21-43-39-30(28)16-15-24-6-5-20-42-38(24)39/h2*1-27H;2*1-26H;1-25H;2*1-24H;1-23H.

What are the key properties of 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 5132.26 g/mol, XLogP of 95.81, 24 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4-(1,10-phenanthrolin-4-yl)naphthalen-1-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1,10-phenanthrolin-4-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)-2-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[6-(1,10-phenanthrolin-4-yl)quinolin-3-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 165106505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).