14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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

C267H163N15S5 — CID 160577846

IUPAC14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3)c2-c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)c2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/2C55H33N3S.2C53H33N3S.C51H31N3S/c1-2-17-36(18-3-1)55-57-52(42-27-13-19-34-15-4-6-23-39(34)42)49(53(58-55)43-28-14-20-35-16-5-7-24-40(35)43)37-21-12-22-38(33-37)51-46-32-31-44-41-25-9-11-30-48(41)59-54(44)50(46)45-26-8-10-29-47(45)56-51;1-2-15-36(16-3-1)55-57-52(41-27-25-34-13-4-6-17-37(34)31-41)49(53(58-55)42-28-26-35-14-5-7-18-38(35)32-42)39-19-12-20-40(33-39)51-46-30-29-44-43-21-9-11-24-48(43)59-54(44)50(46)45-22-8-10-23-47(45)56-51;1-4-16-34(17-5-1)37-22-14-25-40(32-37)53-55-50(35-18-6-2-7-19-35)47(51(56-53)36-20-8-3-9-21-36)38-23-15-24-39(33-38)49-44-31-30-42-41-26-11-13-29-46(41)57-52(42)48(44)43-27-10-12-28-45(43)54-49;1-4-15-34(16-5-1)35-27-29-38(30-28-35)53-55-50(36-17-6-2-7-18-36)47(51(56-53)37-19-8-3-9-20-37)39-21-14-22-40(33-39)49-44-32-31-42-41-23-11-13-26-46(41)57-52(42)48(44)43-24-10-12-25-45(43)54-49;1-3-15-33(16-4-1)48-45(49(34-17-5-2-6-18-34)54-51(53-48)38-27-26-32-14-7-8-19-35(32)30-38)36-20-13-21-37(31-36)47-42-29-28-40-39-22-10-12-25-44(39)55-50(40)46(42)41-23-9-11-24-43(41)52-47/h2*1-33H;2*1-33H;1-31H
InChIKeyRBJQPSWPDZPSJC-UHFFFAOYSA-N
MW3741.68 g/mol
LogP73.50
Rot. Bonds27

About 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 160577846) has the molecular formula C267H163N15S5 and a molecular weight of 3741.68 g/mol. Its IUPAC name is 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 Name14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 CID160577846
Molecular FormulaC267H163N15S5
Molecular Weight3741.68 g/mol
Exact Mass3738.18
IUPAC Name14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3)c2-c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)c2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/2C55H33N3S.2C53H33N3S.C51H31N3S/c1-2-17-36(18-3-1)55-57-52(42-27-13-19-34-15-4-6-23-39(34)42)49(53(58-55)43-28-14-20-35-16-5-7-24-40(35)43)37-21-12-22-38(33-37)51-46-32-31-44-41-25-9-11-30-48(41)59-54(44)50(46)45-26-8-10-29-47(45)56-51;1-2-15-36(16-3-1)55-57-52(41-27-25-34-13-4-6-17-37(34)31-41)49(53(58-55)42-28-26-35-14-5-7-18-38(35)32-42)39-19-12-20-40(33-39)51-46-30-29-44-43-21-9-11-24-48(43)59-54(44)50(46)45-22-8-10-23-47(45)56-51;1-4-16-34(17-5-1)37-22-14-25-40(32-37)53-55-50(35-18-6-2-7-19-35)47(51(56-53)36-20-8-3-9-21-36)38-23-15-24-39(33-38)49-44-31-30-42-41-26-11-13-29-46(41)57-52(42)48(44)43-27-10-12-28-45(43)54-49;1-4-15-34(16-5-1)35-27-29-38(30-28-35)53-55-50(36-17-6-2-7-18-36)47(51(56-53)37-19-8-3-9-20-37)39-21-14-22-40(33-39)49-44-32-31-42-41-23-11-13-26-46(41)57-52(42)48(44)43-24-10-12-25-45(43)54-49;1-3-15-33(16-4-1)48-45(49(34-17-5-2-6-18-34)54-51(53-48)38-27-26-32-14-7-8-19-35(32)30-38)36-20-13-21-37(31-36)47-42-29-28-40-39-22-10-12-25-44(39)55-50(40)46(42)41-23-9-11-24-43(41)52-47/h2*1-33H;2*1-33H;1-31H
InChIKeyRBJQPSWPDZPSJC-UHFFFAOYSA-N
XLogP73.50
TPSA193.35 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms287
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003741.68
LogP ≤ 573.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 160577846) is 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)c(-c4ccccc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3)c2-c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)c2)cc1.c1ccc(-c2nc(-c3cccc4ccccc34)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 RBJQPSWPDZPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H33N3S.2C53H33N3S.C51H31N3S/c1-2-17-36(18-3-1)55-57-52(42-27-13-19-34-15-4-6-23-39(34)42)49(53(58-55)43-28-14-20-35-16-5-7-24-40(35)43)37-21-12-22-38(33-37)51-46-32-31-44-41-25-9-11-30-48(41)59-54(44)50(46)45-26-8-10-29-47(45)56-51;1-2-15-36(16-3-1)55-57-52(41-27-25-34-13-4-6-17-37(34)31-41)49(53(58-55)42-28-26-35-14-5-7-18-38(35)32-42)39-19-12-20-40(33-39)51-46-30-29-44-43-21-9-11-24-48(43)59-54(44)50(46)45-22-8-10-23-47(45)56-51;1-4-16-34(17-5-1)37-22-14-25-40(32-37)53-55-50(35-18-6-2-7-19-35)47(51(56-53)36-20-8-3-9-21-36)38-23-15-24-39(33-38)49-44-31-30-42-41-26-11-13-29-46(41)57-52(42)48(44)43-27-10-12-28-45(43)54-49;1-4-15-34(16-5-1)35-27-29-38(30-28-35)53-55-50(36-17-6-2-7-18-36)47(51(56-53)37-19-8-3-9-20-37)39-21-14-22-40(33-39)49-44-32-31-42-41-23-11-13-26-46(41)57-52(42)48(44)43-24-10-12-25-45(43)54-49;1-3-15-33(16-4-1)48-45(49(34-17-5-2-6-18-34)54-51(53-48)38-27-26-32-14-7-8-19-35(32)30-38)36-20-13-21-37(31-36)47-42-29-28-40-39-22-10-12-25-44(39)55-50(40)46(42)41-23-9-11-24-43(41)52-47/h2*1-33H;2*1-33H;1-31H.
What are the key properties of 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 3741.68 g/mol, XLogP of 73.50, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(4,6-dinaphthalen-1-yl-2-phenylpyrimidin-5-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-[3-(4,6-dinaphthalen-2-yl-2-phenylpyrimidin-5-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-[3-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-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-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-5-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 160577846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).