9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C80H58BBrN6O2 — CID 157381851

About 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 157381851) has the molecular formula C80H58BBrN6O2 and a molecular weight of 1226.10 g/mol. Its IUPAC name is 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 157381851
• Molecular Formula: C80H58BBrN6O2
• Molecular Weight: 1226.10 g/mol
• Exact Mass: 1224.39
• IUPAC Name: 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: Brc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)OC1(C)C.c1ccc2c(c1)nc1c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3n21
• InChI: InChI=1S/C37H23N3.C25H23BN2O2.C18H12BrN/c1-2-12-30-27(9-1)31-23-25(19-22-35(31)40-36-16-8-5-13-32(36)38-37(30)40)24-17-20-26(21-18-24)39-33-14-6-3-10-28(33)29-11-4-7-15-34(29)39;1-24(2)25(3,4)30-26(29-24)16-13-14-21-19(15-16)17-9-5-6-10-18(17)23-27-20-11-7-8-12-22(20)28(21)23;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-23H;5-15H,1-4H3;1-12H
• InChIKey: BKZAPRHPVQXXEU-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 62.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.10
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 157381851) is 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Brc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4ccccc4n32)OC1(C)C.c1ccc2c(c1)nc1c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3n21.

What is the InChIKey of 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is BKZAPRHPVQXXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3.C25H23BN2O2.C18H12BrN/c1-2-12-30-27(9-1)31-23-25(19-22-35(31)40-36-16-8-5-13-32(36)38-37(30)40)24-17-20-26(21-18-24)39-33-14-6-3-10-28(33)29-11-4-7-15-34(29)39;1-24(2)25(3,4)30-26(29-24)16-13-14-21-19(15-16)17-9-5-6-10-18(17)23-27-20-11-7-8-12-22(20)28(21)23;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-23H;5-15H,1-4H3;1-12H.

What are the key properties of 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 1226.10 g/mol, XLogP of 20.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)carbazole;10-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 157381851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).