1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole

C68H46BBrN8O2 — CID 158519578

IUPAC1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole
SMILESBrc1ccnc(-c2nccc3c2[nH]c2ccccc23)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccnc(-c5nccc6c5[nH]c5ccccc56)c4)ccc32)cc1
InChIInChI=1S/C34H22N4.C18H14BNO2.C16H10BrN3/c1-2-8-24(9-3-1)38-31-13-7-5-11-26(31)28-20-22(14-15-32(28)38)23-16-18-35-30(21-23)34-33-27(17-19-36-34)25-10-4-6-12-29(25)37-33;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;17-10-5-7-18-14(9-10)16-15-12(6-8-19-16)11-3-1-2-4-13(11)20-15/h1-21,37H;1-12,21-22H;1-9,20H
InChIKeyHMAZNICBMUBCLW-UHFFFAOYSA-N
MW1097.89 g/mol
LogP15.55
Rot. Bonds6

About 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole

1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole (PubChem CID 158519578) has the molecular formula C68H46BBrN8O2 and a molecular weight of 1097.89 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole
PubChem CID158519578
Molecular FormulaC68H46BBrN8O2
Molecular Weight1097.89 g/mol
Exact Mass1096.30
IUPAC Name1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole
SMILESBrc1ccnc(-c2nccc3c2[nH]c2ccccc23)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccnc(-c5nccc6c5[nH]c5ccccc56)c4)ccc32)cc1
InChIInChI=1S/C34H22N4.C18H14BNO2.C16H10BrN3/c1-2-8-24(9-3-1)38-31-13-7-5-11-26(31)28-20-22(14-15-32(28)38)23-16-18-35-30(21-23)34-33-27(17-19-36-34)25-10-4-6-12-29(25)37-33;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;17-10-5-7-18-14(9-10)16-15-12(6-8-19-16)11-3-1-2-4-13(11)20-15/h1-21,37H;1-12,21-22H;1-9,20H
InChIKeyHMAZNICBMUBCLW-UHFFFAOYSA-N
XLogP15.55
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.89
LogP ≤ 515.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

10,16,26,32,42,48-Hexazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2(17),3(11),4,6,8,12,14,18(33),19(27),20,22,24,28,30,35(43),36,38,40,44,46-henicosaene
CID 58420666
6-[3,5-Bis(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-9-phenylpyrido[3,4-b]indole
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CID 59227216
4-methyl-N-[4-[15-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-10,20-bis(6-pyridin-2-yl-3-pyridinyl)-21,23-dihydroporphyrin-5-yl]phenyl]-N-(4-methylphenyl)aniline
CID 59227236
9-[4-[[3,5-Bis[(4-pyrido[3,4-b]indol-9-ylphenyl)methyl]phenyl]methyl]phenyl]pyrido[3,4-b]indole
CID 59344126
5-[4-[3-(4-Pyrido[3,2-b]indol-5-ylphenyl)-2,2-bis[(4-pyrido[3,2-b]indol-5-ylphenyl)methyl]propyl]phenyl]pyrido[3,2-b]indole
CID 59653599
CID 67921366
CID 67921366
N-[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-N-[4-(15-bromo-2,8,12,18-tetraphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline
CID 89024881
N,N-bis[4-(15-bromo-18-cyclohexa-1,3-dien-1-yl-2,8,12-triphenyl-10,20-dipyridin-2-yl-21,23-dihydroporphyrin-5-yl)phenyl]-4-methylaniline
CID 89094093
9,22-bis(9H-carbazol-3-yl)-5,26-bis(4-methyl-3-pyridinyl)-5,26-diazaheptacyclo[15.11.0.02,14.04,12.06,11.019,27.020,25]octacosa-1(28),2,4(12),6(11),7,9,13,17,19(27),20(25),21-undecaene
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1,5-bis[2-[[7-(2,6-naphthyridin-1-yl)-1H-indol-2-yl]methyl]-1H-indol-7-yl]-2,6-naphthyridine
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1-[2-(1H-indol-2-ylmethyl)-1H-indol-7-yl]-5-[2-[[7-(2,6-naphthyridin-1-yl)-1H-indol-2-yl]methyl]-1H-indol-7-yl]-2,6-naphthyridine
CID 89988753

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole (CID 158519578) is 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole is Brc1ccnc(-c2nccc3c2[nH]c2ccccc23)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccnc(-c5nccc6c5[nH]c5ccccc56)c4)ccc32)cc1.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole?
The InChIKey is HMAZNICBMUBCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4.C18H14BNO2.C16H10BrN3/c1-2-8-24(9-3-1)38-31-13-7-5-11-26(31)28-20-22(14-15-32(28)38)23-16-18-35-30(21-23)34-33-27(17-19-36-34)25-10-4-6-12-29(25)37-33;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;17-10-5-7-18-14(9-10)16-15-12(6-8-19-16)11-3-1-2-4-13(11)20-15/h1-21,37H;1-12,21-22H;1-9,20H.
What are the key properties of 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole?
1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole has a molecular weight of 1097.89 g/mol, XLogP of 15.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-9H-pyrido[3,4-b]indole;(9-phenylcarbazol-3-yl)boronic acid;1-[4-(9-phenylcarbazol-3-yl)-2-pyridinyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 158519578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).