5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene

C148H105N11OS — CID 158731409

About 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene

5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene (PubChem CID 158731409) has the molecular formula C148H105N11OS and a molecular weight of 2085.61 g/mol. Its IUPAC name is 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene.

Molecular Properties

• Compound Name: 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene
• PubChem CID: 158731409
• Molecular Formula: C148H105N11OS
• Molecular Weight: 2085.61 g/mol
• Exact Mass: 2083.82
• IUPAC Name: 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene
• SMILES: CC1(C)C(c2ccccc2)=C(c2ccccc2)C2=C1N(c1cccc(-c3ccccn3)n1)c1ccccc1-c1ccccc12.Cc1c2c(n(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c1C)-c1ccccc1-c1ccccc1N2c1ccccc1.c1ccc(-n2c3ccccc3c3cc(N4c5ccccc5-c5ccccc5-c5occc54)ccc32)cc1.c1ccc(N2c3ccccc3-c3ccccc3-c3c2sc(-c2ccccn2)c3-c2ccccn2)cc1
• InChI: InChI=1S/2C41H31N3.C34H22N2O.C32H21N3S/c1-28-29(2)43(39-27-32(30-16-6-3-7-17-30)26-37(42-39)31-18-8-4-9-19-31)41-36-24-13-12-22-34(36)35-23-14-15-25-38(35)44(40(28)41)33-20-10-5-11-21-33;1-41(2)39(29-18-7-4-8-19-29)37(28-16-5-3-6-17-28)38-32-22-10-9-20-30(32)31-21-11-12-25-35(31)44(40(38)41)36-26-15-24-34(43-36)33-23-13-14-27-42-33;1-2-10-23(11-3-1)35-31-17-9-7-14-27(31)29-22-24(18-19-32(29)35)36-30-16-8-6-13-26(30)25-12-4-5-15-28(25)34-33(36)20-21-37-34;1-2-12-22(13-3-1)35-28-19-7-6-15-24(28)23-14-4-5-16-25(23)29-30(26-17-8-10-20-33-26)31(36-32(29)35)27-18-9-11-21-34-27/h2*3-27H,1-2H3;1-22H;1-21H
• InChIKey: ILDLBCIDQJHOFD-UHFFFAOYSA-N
• XLogP: 39.75
• TPSA: 100.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.61
LogP ≤ 5	39.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?

The IUPAC name of 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene (CID 158731409) is 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene.

What is the SMILES notation for 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?

The canonical SMILES for 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene is CC1(C)C(c2ccccc2)=C(c2ccccc2)C2=C1N(c1cccc(-c3ccccn3)n1)c1ccccc1-c1ccccc12.Cc1c2c(n(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c1C)-c1ccccc1-c1ccccc1N2c1ccccc1.c1ccc(-n2c3ccccc3c3cc(N4c5ccccc5-c5ccccc5-c5occc54)ccc32)cc1.c1ccc(N2c3ccccc3-c3ccccc3-c3c2sc(-c2ccccn2)c3-c2ccccn2)cc1.

What is the InChIKey of 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?

The InChIKey is ILDLBCIDQJHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H31N3.C34H22N2O.C32H21N3S/c1-28-29(2)43(39-27-32(30-16-6-3-7-17-30)26-37(42-39)31-18-8-4-9-19-31)41-36-24-13-12-22-34(36)35-23-14-15-25-38(35)44(40(28)41)33-20-10-5-11-21-33;1-41(2)39(29-18-7-4-8-19-29)37(28-16-5-3-6-17-28)38-32-22-10-9-20-30(32)31-21-11-12-25-35(31)44(40(38)41)36-26-15-24-34(43-36)33-23-13-14-27-42-33;1-2-10-23(11-3-1)35-31-17-9-7-14-27(31)29-22-24(18-19-32(29)35)36-30-16-8-6-13-26(30)25-12-4-5-15-28(25)34-33(36)20-21-37-34;1-2-12-22(13-3-1)35-28-19-7-6-15-24(28)23-14-4-5-16-25(23)29-30(26-17-8-10-20-33-26)31(36-32(29)35)27-18-9-11-21-34-27/h2*3-27H,1-2H3;1-22H;1-21H.

What are the key properties of 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene?

5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene has a molecular weight of 2085.61 g/mol, XLogP of 39.75, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3,4-diphenyl-7-(6-pyridin-2-yl-2-pyridinyl)-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene;3-(4,6-diphenyl-2-pyridinyl)-4,5-dimethyl-7-phenyl-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-(9-phenylcarbazol-3-yl)-3-oxa-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene;7-phenyl-3,4-dipyridin-2-yl-5-thia-7-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),3,8,10,12,14,16-octaene is sourced from PubChem (CID 158731409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).