9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C120H88BBrN4O2 — CID 157314623

About 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157314623) has the molecular formula C120H88BBrN4O2 and a molecular weight of 1708.77 g/mol. Its IUPAC name is 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 157314623
• Molecular Formula: C120H88BBrN4O2
• Molecular Weight: 1708.77 g/mol
• Exact Mass: 1706.62
• IUPAC Name: 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21
• InChI: InChI=1S/C57H38N2.C33H31BO2.C30H19BrN2/c1-57(2)51-22-10-5-17-42(51)50-33-48-40-16-4-3-15-39(40)47-31-35(27-28-41(47)49(48)34-52(50)57)36-29-37(58-53-23-11-6-18-43(53)44-19-7-12-24-54(44)58)32-38(30-36)59-55-25-13-8-20-45(55)46-21-9-14-26-56(46)59;1-31(2)29-14-10-9-13-24(29)28-18-26-22-12-8-7-11-21(22)25-17-20(15-16-23(25)27(26)19-30(28)31)34-35-32(3,4)33(5,6)36-34;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h3-34H,1-2H3;7-19H,1-6H3;1-19H
• InChIKey: BDLGEXLPOJBWQN-UHFFFAOYSA-N
• XLogP: 31.71
• TPSA: 38.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1708.77
LogP ≤ 5	31.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157314623) is 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21.

What is the InChIKey of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is BDLGEXLPOJBWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2.C33H31BO2.C30H19BrN2/c1-57(2)51-22-10-5-17-42(51)50-33-48-40-16-4-3-15-39(40)47-31-35(27-28-41(47)49(48)34-52(50)57)36-29-37(58-53-23-11-6-18-43(53)44-19-7-12-24-54(44)58)32-38(30-36)59-55-25-13-8-20-45(55)46-21-9-14-26-56(46)59;1-31(2)29-14-10-9-13-24(29)28-18-26-22-12-8-7-11-21(22)25-17-20(15-16-23(25)27(26)19-30(28)31)34-35-32(3,4)33(5,6)36-34;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33/h3-34H,1-2H3;7-19H,1-6H3;1-19H.

What are the key properties of 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1708.77 g/mol, XLogP of 31.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-bromo-5-carbazol-9-ylphenyl)carbazole;9-[3-carbazol-9-yl-5-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]carbazole;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157314623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).