11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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

C168H103N7OS3 — CID 161203938

About 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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 161203938) has the molecular formula C168H103N7OS3 and a molecular weight of 2331.92 g/mol. Its IUPAC name is 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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: 161203938
• Molecular Formula: C168H103N7OS3
• Molecular Weight: 2331.92 g/mol
• Exact Mass: 2329.74
• IUPAC Name: 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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(-c3cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)cc21.c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c2)c2sc4ccccc4c23)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-n2c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc42)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C61H37N3S.C58H38N2S.C49H28N2OS/c1-3-17-38(18-4-1)60-51-37-49(61-59(48-25-11-16-30-57(48)65-61)58(51)47-24-7-12-26-52(47)62-60)41-33-40(34-43(35-41)64-53-27-13-8-21-44(53)45-22-9-14-28-54(45)64)39-31-32-56-50(36-39)46-23-10-15-29-55(46)63(56)42-19-5-2-6-20-42;1-58(2)48-23-11-6-18-40(48)41-29-28-36(33-49(41)58)37-30-38(32-39(31-37)60-51-25-13-8-19-42(51)43-20-9-14-26-52(43)60)46-34-47-54(55-45-22-10-15-27-53(45)61-57(46)55)44-21-7-12-24-50(44)59-56(47)35-16-4-3-5-17-35;1-2-13-29(14-3-1)47-38-28-42(49-46(36-18-7-11-24-44(36)53-49)45(38)35-17-4-8-21-39(35)50-47)51-40-22-9-5-15-32(40)37-27-30(25-26-41(37)51)31-19-12-20-34-33-16-6-10-23-43(33)52-48(31)34/h1-37H;3-34H,1-2H3;1-28H
• InChIKey: UVISGFPRNHSXOG-UHFFFAOYSA-N
• XLogP: 47.20
• TPSA: 71.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.92
LogP ≤ 5	47.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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 161203938) is 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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(-c3cc(-c4cc5c(-c6ccccc6)nc6ccccc6c5c5c4sc4ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)cc21.c1ccc(-c2nc3ccccc3c3c2cc(-c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c2)c2sc4ccccc4c23)cc1.c1ccc(-c2nc3ccccc3c3c2cc(-n2c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc42)c2sc4ccccc4c23)cc1.

What is the InChIKey of 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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 UVISGFPRNHSXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3S.C58H38N2S.C49H28N2OS/c1-3-17-38(18-4-1)60-51-37-49(61-59(48-25-11-16-30-57(48)65-61)58(51)47-24-7-12-26-52(47)62-60)41-33-40(34-43(35-41)64-53-27-13-8-21-44(53)45-22-9-14-28-54(45)64)39-31-32-56-50(36-39)46-23-10-15-29-55(46)63(56)42-19-5-2-6-20-42;1-58(2)48-23-11-6-18-40(48)41-29-28-36(33-49(41)58)37-30-38(32-39(31-37)60-51-25-13-8-19-42(51)43-20-9-14-26-52(43)60)46-34-47-54(55-45-22-10-15-27-53(45)61-57(46)55)44-21-7-12-24-50(44)59-56(47)35-16-4-3-5-17-35;1-2-13-29(14-3-1)47-38-28-42(49-46(36-18-7-11-24-44(36)53-49)45(38)35-17-4-8-21-39(35)50-47)51-40-22-9-5-15-32(40)37-27-30(25-26-41(37)51)31-19-12-20-34-33-16-6-10-23-43(33)52-48(31)34/h1-37H;3-34H,1-2H3;1-28H.

What are the key properties of 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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 2331.92 g/mol, XLogP of 47.20, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-carbazol-9-yl-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-phenyl-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-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-14-phenyl-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-(3-dibenzofuran-4-ylcarbazol-9-yl)-14-phenyl-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 161203938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).