3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C86H60BBrN8O2 — CID 158424578

About 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 158424578) has the molecular formula C86H60BBrN8O2 and a molecular weight of 1328.20 g/mol. Its IUPAC name is 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

• Compound Name: 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
• PubChem CID: 158424578
• Molecular Formula: C86H60BBrN8O2
• Molecular Weight: 1328.20 g/mol
• Exact Mass: 1326.41
• IUPAC Name: 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
• SMILES: Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6c(ccc7cccnc76)c6nc7ccccc7n6c5c4)ccc32)cc1
• InChI: InChI=1S/C40H24N4.C28H24BN3O2.C18H12BrN/c1-2-10-28(11-3-1)43-34-14-6-4-12-29(34)32-23-26(18-21-35(32)43)27-17-19-30-37(24-27)44-36-15-7-5-13-33(36)42-40(44)31-20-16-25-9-8-22-41-39(25)38(30)31;1-27(2)28(3,4)34-29(33-27)18-12-14-19-23(16-18)32-22-10-6-5-9-21(22)31-26(32)20-13-11-17-8-7-15-30-25(17)24(19)20;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-24H;5-16H,1-4H3;1-12H
• InChIKey: HAWXQTSFUCMQIL-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 88.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.20
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The IUPAC name of 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 158424578) is 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

What is the SMILES notation for 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The canonical SMILES for 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6c(ccc7cccnc76)c6nc7ccccc7n6c5c4)ccc32)cc1.

What is the InChIKey of 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The InChIKey is HAWXQTSFUCMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4.C28H24BN3O2.C18H12BrN/c1-2-10-28(11-3-1)43-34-14-6-4-12-29(34)32-23-26(18-21-35(32)43)27-17-19-30-37(24-27)44-36-15-7-5-13-33(36)42-40(44)31-20-16-25-9-8-22-41-39(25)38(30)31;1-27(2)28(3,4)34-29(33-27)18-12-14-19-23(16-18)32-22-10-6-5-9-21(22)31-26(32)20-13-11-17-8-7-15-30-25(17)24(19)20;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-24H;5-16H,1-4H3;1-12H.

What are the key properties of 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 1328.20 g/mol, XLogP of 21.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9-phenylcarbazole;13-(9-phenylcarbazol-3-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 158424578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).