21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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

C364H212N24O2S4 — CID 165076668

About 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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

21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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 (PubChem CID 165076668) has the molecular formula C364H212N24O2S4 and a molecular weight of 5082.13 g/mol. Its IUPAC name is 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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.

Molecular Properties

• Compound Name: 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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
• PubChem CID: 165076668
• Molecular Formula: C364H212N24O2S4
• Molecular Weight: 5082.13 g/mol
• Exact Mass: 5077.61
• IUPAC Name: 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c6ccccc56)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7nc8c9ccccc9c9ccccc9c8c8ccccc78)ccc6c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7nc8ccccc8c8c7ccc7c9ccccc9sc78)ccc6c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/2C49H29N3.2C47H27N3S.2C43H25N3O.2C43H25N3S/c1-2-10-30(11-3-1)43-26-24-31-18-19-32-25-27-44(51-48(32)47(31)50-43)35-22-20-34-29-36(23-21-33(34)28-35)46-42-17-9-7-15-40(42)45-39-14-6-4-12-37(39)38-13-5-8-16-41(38)49(45)52-46;1-2-12-30(13-3-1)43-28-24-31-22-23-32-25-29-44(51-47(32)46(31)50-43)37-26-27-42(35-16-5-4-14-33(35)37)48-41-21-11-9-19-39(41)45-38-18-8-6-15-34(38)36-17-7-10-20-40(36)49(45)52-48;1-2-8-28(9-3-1)39-24-20-29-14-15-30-21-25-40(49-46(30)45(29)48-39)33-18-16-32-27-34(19-17-31(32)26-33)44-38-23-22-36-35-10-5-7-13-42(35)51-47(36)43(38)37-11-4-6-12-41(37)50-44;1-2-10-28(11-3-1)39-26-20-29-18-19-30-21-27-41(49-45(30)44(29)48-39)33-22-23-35(32-13-5-4-12-31(32)33)46-38-25-24-36-34-14-7-9-17-42(34)51-47(36)43(38)37-15-6-8-16-40(37)50-46;1-2-9-26(10-3-1)35-23-19-27-17-18-28-20-24-36(45-42(28)41(27)44-35)29-11-8-12-30(25-29)40-34-22-21-32-31-13-5-7-16-38(31)47-43(32)39(34)33-14-4-6-15-37(33)46-40;1-2-8-26(9-3-1)35-24-20-29-18-19-30-21-25-36(45-42(30)41(29)44-35)27-14-16-28(17-15-27)40-34-23-22-32-31-10-5-7-13-38(31)47-43(32)39(34)33-11-4-6-12-37(33)46-40;1-2-9-26(10-3-1)35-23-19-27-17-18-28-20-24-36(45-42(28)41(27)44-35)29-11-8-12-30(25-29)40-34-22-21-32-31-13-5-7-16-38(31)47-43(32)39(34)33-14-4-6-15-37(33)46-40;1-2-8-26(9-3-1)35-24-20-29-18-19-30-21-25-36(45-42(30)41(29)44-35)27-14-16-28(17-15-27)40-34-23-22-32-31-10-5-7-13-38(31)47-43(32)39(34)33-11-4-6-12-37(33)46-40/h2*1-29H;2*1-27H;4*1-25H
• InChIKey: UKOSQRKSMMMBIY-UHFFFAOYSA-N
• XLogP: 98.38
• TPSA: 335.64 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 394
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5082.13
LogP ≤ 5	98.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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?

The IUPAC name of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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 (CID 165076668) is 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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.

What is the SMILES notation for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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?

The canonical SMILES for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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 is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c6ccccc56)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7nc8c9ccccc9c9ccccc9c8c8ccccc78)ccc6c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6cc(-c7nc8ccccc8c8c7ccc7c9ccccc9sc78)ccc6c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)c5)nc4c3n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)c5)nc4c3n2)cc1.

What is the InChIKey of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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?

The InChIKey is UKOSQRKSMMMBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H29N3.2C47H27N3S.2C43H25N3O.2C43H25N3S/c1-2-10-30(11-3-1)43-26-24-31-18-19-32-25-27-44(51-48(32)47(31)50-43)35-22-20-34-29-36(23-21-33(34)28-35)46-42-17-9-7-15-40(42)45-39-14-6-4-12-37(39)38-13-5-8-16-41(38)49(45)52-46;1-2-12-30(13-3-1)43-28-24-31-22-23-32-25-29-44(51-47(32)46(31)50-43)37-26-27-42(35-16-5-4-14-33(35)37)48-41-21-11-9-19-39(41)45-38-18-8-6-15-34(38)36-17-7-10-20-40(36)49(45)52-48;1-2-8-28(9-3-1)39-24-20-29-14-15-30-21-25-40(49-46(30)45(29)48-39)33-18-16-32-27-34(19-17-31(32)26-33)44-38-23-22-36-35-10-5-7-13-42(35)51-47(36)43(38)37-11-4-6-12-41(37)50-44;1-2-10-28(11-3-1)39-26-20-29-18-19-30-21-27-41(49-45(30)44(29)48-39)33-22-23-35(32-13-5-4-12-31(32)33)46-38-25-24-36-34-14-7-9-17-42(34)51-47(36)43(38)37-15-6-8-16-40(37)50-46;1-2-9-26(10-3-1)35-23-19-27-17-18-28-20-24-36(45-42(28)41(27)44-35)29-11-8-12-30(25-29)40-34-22-21-32-31-13-5-7-16-38(31)47-43(32)39(34)33-14-4-6-15-37(33)46-40;1-2-8-26(9-3-1)35-24-20-29-18-19-30-21-25-36(45-42(30)41(29)44-35)27-14-16-28(17-15-27)40-34-23-22-32-31-10-5-7-13-38(31)47-43(32)39(34)33-11-4-6-12-37(33)46-40;1-2-9-26(10-3-1)35-23-19-27-17-18-28-20-24-36(45-42(28)41(27)44-35)29-11-8-12-30(25-29)40-34-22-21-32-31-13-5-7-16-38(31)47-43(32)39(34)33-14-4-6-15-37(33)46-40;1-2-8-26(9-3-1)35-24-20-29-18-19-30-21-25-36(45-42(30)41(29)44-35)27-14-16-28(17-15-27)40-34-23-22-32-31-10-5-7-13-38(31)47-43(32)39(34)33-11-4-6-12-37(33)46-40/h2*1-29H;2*1-27H;4*1-25H.

What are the key properties of 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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?

21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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 has a molecular weight of 5082.13 g/mol, XLogP of 98.38, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-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-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-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-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-oxa-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-[3-(9-phenyl-1,10-phenanthrolin-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-(9-phenyl-1,10-phenanthrolin-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 is sourced from PubChem (CID 165076668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).