11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C150H99N6OPS3 — CID 157140999

About 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 157140999) has the molecular formula C150H99N6OPS3 and a molecular weight of 2128.66 g/mol. Its IUPAC name is 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 157140999
• Molecular Formula: C150H99N6OPS3
• Molecular Weight: 2128.66 g/mol
• Exact Mass: 2126.68
• IUPAC Name: 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3cc5cccnc5c5ncccc35)c3sc5ccccc5c34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(-n5c6ccccc6c6ccccc65)cc3)c3sc5ccccc5c34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(P(=O)(c5ccccc5)c5ccccc5)cc3)c3sc5ccccc5c34)cc21
• InChI: InChI=1S/C52H34N2S.C52H36NOPS.C46H29N3S/c1-52(2)42-18-8-3-13-34(42)35-28-25-32(29-43(35)52)50-41-30-40(51-49(39-17-7-12-22-47(39)55-51)48(41)38-16-4-9-19-44(38)53-50)31-23-26-33(27-24-31)54-45-20-10-5-14-36(45)37-15-6-11-21-46(37)54;1-52(2)44-22-12-9-19-38(44)39-30-27-34(31-45(39)52)50-43-32-42(51-49(41-21-11-14-24-47(41)56-51)48(43)40-20-10-13-23-46(40)53-50)33-25-28-37(29-26-33)55(54,35-15-5-3-6-16-35)36-17-7-4-8-18-36;1-46(2)36-16-6-3-12-28(36)29-20-19-27(24-37(29)46)42-35-25-34(33-23-26-11-9-21-47-43(26)44-30(33)15-10-22-48-44)45-41(32-14-5-8-18-39(32)50-45)40(35)31-13-4-7-17-38(31)49-42/h3-30H,1-2H3;3-32H,1-2H3;3-25H,1-2H3
• InChIKey: AKEMVUUZDKEDGT-UHFFFAOYSA-N
• XLogP: 40.02
• TPSA: 86.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2128.66
LogP ≤ 5	40.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 157140999) is 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3cc5cccnc5c5ncccc35)c3sc5ccccc5c34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(-n5c6ccccc6c6ccccc65)cc3)c3sc5ccccc5c34)cc21.CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(P(=O)(c5ccccc5)c5ccccc5)cc3)c3sc5ccccc5c34)cc21.

What is the InChIKey of 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is AKEMVUUZDKEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S.C52H36NOPS.C46H29N3S/c1-52(2)42-18-8-3-13-34(42)35-28-25-32(29-43(35)52)50-41-30-40(51-49(39-17-7-12-22-47(39)55-51)48(41)38-16-4-9-19-44(38)53-50)31-23-26-33(27-24-31)54-45-20-10-5-14-36(45)37-15-6-11-21-46(37)54;1-52(2)44-22-12-9-19-38(44)39-30-27-34(31-45(39)52)50-43-32-42(51-49(41-21-11-14-24-47(41)56-51)48(43)40-20-10-13-23-46(40)53-50)33-25-28-37(29-26-33)55(54,35-15-5-3-6-16-35)36-17-7-4-8-18-36;1-46(2)36-16-6-3-12-28(36)29-20-19-27(24-37(29)46)42-35-25-34(33-23-26-11-9-21-47-43(26)44-30(33)15-10-22-48-44)45-41(32-14-5-8-18-39(32)50-45)40(35)31-13-4-7-17-38(31)49-42/h3-30H,1-2H3;3-32H,1-2H3;3-25H,1-2H3.

What are the key properties of 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 2128.66 g/mol, XLogP of 40.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-carbazol-9-ylphenyl)-14-(9,9-dimethylfluoren-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(4-diphenylphosphorylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-(9,9-dimethylfluoren-2-yl)-11-(1,10-phenanthrolin-5-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 157140999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).