5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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

C94H64BBrN8O2 — CID 158184274

About 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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

5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 158184274) has the molecular formula C94H64BBrN8O2 and a molecular weight of 1428.32 g/mol. Its IUPAC name is 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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: 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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: 158184274
• Molecular Formula: C94H64BBrN8O2
• Molecular Weight: 1428.32 g/mol
• Exact Mass: 1426.44
• IUPAC Name: 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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: Brc1cc2c3ccccc3n(-c3ccccc3)c2c2ccccc12.CC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6c(ccc7cccnc76)c6nc7ccccc7n6c5c4)c4ccccc4c32)cc1
• InChI: InChI=1S/C44H26N4.C28H24BN3O2.C22H14BrN/c1-2-12-29(13-3-1)47-38-18-8-6-15-31(38)36-26-35(30-14-4-5-16-32(30)43(36)47)28-21-22-33-40(25-28)48-39-19-9-7-17-37(39)46-44(48)34-23-20-27-11-10-24-45-42(27)41(33)34;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;23-20-14-19-17-11-6-7-13-21(17)24(15-8-2-1-3-9-15)22(19)18-12-5-4-10-16(18)20/h1-26H;5-16H,1-4H3;1-14H
• InChIKey: FYYOXWPQJTYCFC-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 88.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1428.32
LogP ≤ 5	23.60
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 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 158184274) is 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 Brc1cc2c3ccccc3n(-c3ccccc3)c2c2ccccc12.CC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6c(ccc7cccnc76)c6nc7ccccc7n6c5c4)c4ccccc4c32)cc1.

What is the InChIKey of 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 FYYOXWPQJTYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4.C28H24BN3O2.C22H14BrN/c1-2-12-29(13-3-1)47-38-18-8-6-15-31(38)36-26-35(30-14-4-5-16-32(30)43(36)47)28-21-22-33-40(25-28)48-39-19-9-7-17-37(39)46-44(48)34-23-20-27-11-10-24-45-42(27)41(33)34;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;23-20-14-19-17-11-6-7-13-21(17)24(15-8-2-1-3-9-15)22(19)18-12-5-4-10-16(18)20/h1-26H;5-16H,1-4H3;1-14H.

What are the key properties of 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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?

5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 1428.32 g/mol, XLogP of 23.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-11-phenylbenzo[a]carbazole;13-(11-phenylbenzo[a]carbazol-5-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 158184274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).