11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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

C78H47BN2O2S — CID 174089656

About 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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 174089656) has the molecular formula C78H47BN2O2S and a molecular weight of 1087.12 g/mol. Its IUPAC name is 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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: 174089656
• Molecular Formula: C78H47BN2O2S
• Molecular Weight: 1087.12 g/mol
• Exact Mass: 1086.35
• IUPAC Name: 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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(-c2ccc(N3c4cc(-c5cc(-c6ccccc6)cc6c5oc5ccccc56)ccc4B4c5ccc(-c6cc(-c7ccccc7)cc7c6oc6ccccc67)cc5Sc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1
• InChI: InChI=1S/C78H47BN2O2S/c1-4-18-48(19-5-1)51-32-36-56(37-33-51)80-70-44-52(62-40-54(49-20-6-2-7-21-49)42-64-60-26-12-16-30-72(60)82-77(62)64)34-38-66(70)79-67-39-35-53(63-41-55(50-22-8-3-9-23-50)43-65-61-27-13-17-31-73(61)83-78(63)65)45-74(67)84-75-47-57(46-71(80)76(75)79)81-68-28-14-10-24-58(68)59-25-11-15-29-69(59)81/h1-47H
• InChIKey: VSCSUWMGLRJKJR-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.12
LogP ≤ 5	19.68
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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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 174089656) is 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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(-c2ccc(N3c4cc(-c5cc(-c6ccccc6)cc6c5oc5ccccc56)ccc4B4c5ccc(-c6cc(-c7ccccc7)cc7c6oc6ccccc67)cc5Sc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1.

What is the InChIKey of 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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 VSCSUWMGLRJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47BN2O2S/c1-4-18-48(19-5-1)51-32-36-56(37-33-51)80-70-44-52(62-40-54(49-20-6-2-7-21-49)42-64-60-26-12-16-30-72(60)82-77(62)64)34-38-66(70)79-67-39-35-53(63-41-55(50-22-8-3-9-23-50)43-65-61-27-13-17-31-73(61)83-78(63)65)45-74(67)84-75-47-57(46-71(80)76(75)79)81-68-28-14-10-24-58(68)59-25-11-15-29-69(59)81/h1-47H.

What are the key properties of 11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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 1087.12 g/mol, XLogP of 19.68, 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-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-14-aza-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 174089656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).