1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane

C49H37Br2IN2 — CID 159785836

IUPAC1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane
SMILESBrc1ccc(-c2ccc(-n3ccc4ccc5ccccc5c43)cc2)cc1.Brc1ccc(-c2ccc(I)cc2)cc1.C.c1ccc2c(c1)ccc1cc[nH]c12
InChIInChI=1S/C24H16BrN.C12H8BrI.C12H9N.CH4/c25-21-11-7-17(8-12-21)18-9-13-22(14-10-18)26-16-15-20-6-5-19-3-1-2-4-23(19)24(20)26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;/h1-16H;1-8H;1-8,13H;1H4
InChIKeyNHXZBKDXOVCMGX-UHFFFAOYSA-N
MW940.56 g/mol
LogP15.89
Rot. Bonds3

About 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane

1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane (PubChem CID 159785836) has the molecular formula C49H37Br2IN2 and a molecular weight of 940.56 g/mol. Its IUPAC name is 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane.

Molecular Properties

Compound Name1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane
PubChem CID159785836
Molecular FormulaC49H37Br2IN2
Molecular Weight940.56 g/mol
Exact Mass938.04
IUPAC Name1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane
SMILESBrc1ccc(-c2ccc(-n3ccc4ccc5ccccc5c43)cc2)cc1.Brc1ccc(-c2ccc(I)cc2)cc1.C.c1ccc2c(c1)ccc1cc[nH]c12
InChIInChI=1S/C24H16BrN.C12H8BrI.C12H9N.CH4/c25-21-11-7-17(8-12-21)18-9-13-22(14-10-18)26-16-15-20-6-5-19-3-1-2-4-23(19)24(20)26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;/h1-16H;1-8H;1-8,13H;1H4
InChIKeyNHXZBKDXOVCMGX-UHFFFAOYSA-N
XLogP15.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.56
LogP ≤ 515.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane?
The IUPAC name of 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane (CID 159785836) is 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane.
What is the SMILES notation for 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane?
The canonical SMILES for 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane is Brc1ccc(-c2ccc(-n3ccc4ccc5ccccc5c43)cc2)cc1.Brc1ccc(-c2ccc(I)cc2)cc1.C.c1ccc2c(c1)ccc1cc[nH]c12.
What is the InChIKey of 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane?
The InChIKey is NHXZBKDXOVCMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN.C12H8BrI.C12H9N.CH4/c25-21-11-7-17(8-12-21)18-9-13-22(14-10-18)26-16-15-20-6-5-19-3-1-2-4-23(19)24(20)26;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;/h1-16H;1-8H;1-8,13H;1H4.
What are the key properties of 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane?
1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane has a molecular weight of 940.56 g/mol, XLogP of 15.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[g]indole;1-bromo-4-(4-iodophenyl)benzene;1-[4-(4-bromophenyl)phenyl]benzo[g]indole;methane is sourced from PubChem (CID 159785836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).