11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C78H48BN3S2 — CID 171399715

About 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171399715) has the molecular formula C78H48BN3S2 and a molecular weight of 1102.21 g/mol. Its IUPAC name is 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171399715
• Molecular Formula: C78H48BN3S2
• Molecular Weight: 1102.21 g/mol
• Exact Mass: 1101.34
• IUPAC Name: 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccccc2N2c3ccc(-c4cccc5sc6ccccc6c45)cc3B3c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C78H48BN3S2/c1-3-21-49(22-4-1)54-25-7-13-33-64(54)81-68-43-41-51(56-31-19-39-74-76(56)60-29-11-17-37-72(60)83-74)45-62(68)79-63-46-52(57-32-20-40-75-77(57)61-30-12-18-38-73(61)84-75)42-44-69(63)82(65-34-14-8-26-55(65)50-23-5-2-6-24-50)71-48-53(47-70(81)78(71)79)80-66-35-15-9-27-58(66)59-28-10-16-36-67(59)80/h1-48H
• InChIKey: JTLZRKGLPDYYPG-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.21
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171399715) is 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2ccccc2N2c3ccc(-c4cccc5sc6ccccc6c45)cc3B3c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is JTLZRKGLPDYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48BN3S2/c1-3-21-49(22-4-1)54-25-7-13-33-64(54)81-68-43-41-51(56-31-19-39-74-76(56)60-29-11-17-37-72(60)83-74)45-62(68)79-63-46-52(57-32-20-40-75-77(57)61-30-12-18-38-73(61)84-75)42-44-69(63)82(65-34-14-8-26-55(65)50-23-5-2-6-24-50)71-48-53(47-70(81)78(71)79)80-66-35-15-9-27-58(66)59-28-10-16-36-67(59)80/h1-48H.

What are the key properties of 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1102.21 g/mol, XLogP of 20.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171399715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).