8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole

C40H34BBrN4O2 — CID 157131974

IUPAC8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
SMILESBrc1ccc2c(c1)c1ncccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2ncccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C23H23BN2O2.C17H11BrN2/c1-22(2)23(3,4)28-24(27-22)16-12-13-19-18(15-16)21-20(11-8-14-25-21)26(19)17-9-6-5-7-10-17;18-12-8-9-15-14(11-12)17-16(7-4-10-19-17)20(15)13-5-2-1-3-6-13/h5-15H,1-4H3;1-11H
InChIKeyAJEHHAPQBVGNGW-UHFFFAOYSA-N
MW693.45 g/mol
LogP9.42
Rot. Bonds3

About 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole

8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole (PubChem CID 157131974) has the molecular formula C40H34BBrN4O2 and a molecular weight of 693.45 g/mol. Its IUPAC name is 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
PubChem CID157131974
Molecular FormulaC40H34BBrN4O2
Molecular Weight693.45 g/mol
Exact Mass692.20
IUPAC Name8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
SMILESBrc1ccc2c(c1)c1ncccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2ncccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C23H23BN2O2.C17H11BrN2/c1-22(2)23(3,4)28-24(27-22)16-12-13-19-18(15-16)21-20(11-8-14-25-21)26(19)17-9-6-5-7-10-17;18-12-8-9-15-14(11-12)17-16(7-4-10-19-17)20(15)13-5-2-1-3-6-13/h5-15H,1-4H3;1-11H
InChIKeyAJEHHAPQBVGNGW-UHFFFAOYSA-N
XLogP9.42
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.45
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-9-[4-(6-bromopyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
CID 71539233
6-Bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
CID 71575143
6-Bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539376
1,6-Bis(8-bromo-beta-carboline-9-yl) hexane
CID 71575142
5-Bromo-1-pyridin-3-ylindole;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]indole
CID 140033465
5-Bromo-1-pyridin-3-ylindole;1-pyridin-3-yl-7-[4-(trifluoromethyl)phenyl]indole
CID 140033470
3,6-Dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
CID 21042140
9-(3-Bromo-5-pyrido[3,4-b]indol-9-ylphenyl)pyrido[3,4-b]indole
CID 57544240
3-Bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
CID 58658189
2-Bromo-10-[5-(2-bromo-5-methylindolo[3,2-b]quinolin-5-ium-10-yl)pentyl]-5-methylindolo[3,2-b]quinolin-5-ium
CID 58985811
2-Bromo-10-[5-(2-bromoindolo[3,2-b]quinolin-10-yl)pentyl]indolo[3,2-b]quinoline
CID 58985815
5-Phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole?
The IUPAC name of 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole (CID 157131974) is 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole.
What is the SMILES notation for 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole?
The canonical SMILES for 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole is Brc1ccc2c(c1)c1ncccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2ncccc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole?
The InChIKey is AJEHHAPQBVGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BN2O2.C17H11BrN2/c1-22(2)23(3,4)28-24(27-22)16-12-13-19-18(15-16)21-20(11-8-14-25-21)26(19)17-9-6-5-7-10-17;18-12-8-9-15-14(11-12)17-16(7-4-10-19-17)20(15)13-5-2-1-3-6-13/h5-15H,1-4H3;1-11H.
What are the key properties of 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole?
8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole has a molecular weight of 693.45 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-phenylpyrido[3,2-b]indole;5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 157131974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).