3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C94H65BrN4 — CID 163813663

About 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 163813663) has the molecular formula C94H65BrN4 and a molecular weight of 1330.49 g/mol. Its IUPAC name is 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 163813663
• Molecular Formula: C94H65BrN4
• Molecular Weight: 1330.49 g/mol
• Exact Mass: 1328.44
• IUPAC Name: 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
• SMILES: Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)[nH]c1ccc2ccccc2c13.CC1(C)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3cc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C47H32N2.C29H21N.C18H12BrN/c1-47(2)40-27-39-44(28-37(40)36-23-20-30-13-7-9-17-34(30)46(36)47)49(43-24-21-29-12-6-8-16-33(29)45(39)43)32-22-25-42-38(26-32)35-18-10-11-19-41(35)48(42)31-14-4-3-5-15-31;1-29(2)24-15-23-26(30-25-14-12-17-7-3-5-9-19(17)27(23)25)16-22(24)21-13-11-18-8-4-6-10-20(18)28(21)29;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h3-28H,1-2H3;3-16,30H,1-2H3;1-12H
• InChIKey: NPLNSVJICJGOAO-UHFFFAOYSA-N
• XLogP: 25.97
• TPSA: 30.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.49
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 163813663) is 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC1(C)c2cc3c(cc2-c2ccc4ccccc4c21)[nH]c1ccc2ccccc2c13.CC1(C)c2cc3c4c5ccccc5ccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3cc2-c2ccc3ccccc3c21.

What is the InChIKey of 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

The InChIKey is NPLNSVJICJGOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C29H21N.C18H12BrN/c1-47(2)40-27-39-44(28-37(40)36-23-20-30-13-7-9-17-34(30)46(36)47)49(43-24-21-29-12-6-8-16-33(29)45(39)43)32-22-25-42-38(26-32)35-18-10-11-19-41(35)48(42)31-14-4-3-5-15-31;1-29(2)24-15-23-26(30-25-14-12-17-7-3-5-9-19(17)27(23)25)16-22(24)21-13-11-18-8-4-6-10-20(18)28(21)29;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h3-28H,1-2H3;3-16,30H,1-2H3;1-12H.

What are the key properties of 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1330.49 g/mol, XLogP of 25.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-9-phenylcarbazole;28,28-dimethyl-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;28,28-dimethyl-14-(9-phenylcarbazol-3-yl)-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 163813663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).