3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole

C38H24Br6N2 — CID 139076040

IUPAC3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole
SMILESBrc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Brc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/2C19H12Br3N/c2*20-13-3-1-12(2-4-13)11-23-18-7-5-14(21)9-16(18)17-10-15(22)6-8-19(17)23/h2*1-10H,11H2
InChIKeyZEQMACZXAGBRBD-UHFFFAOYSA-N
MW988.05 g/mol
LogP14.26
Rot. Bonds4

About 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole

3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole (PubChem CID 139076040) has the molecular formula C38H24Br6N2 and a molecular weight of 988.05 g/mol. Its IUPAC name is 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole
PubChem CID139076040
Molecular FormulaC38H24Br6N2
Molecular Weight988.05 g/mol
Exact Mass981.70
IUPAC Name3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole
SMILESBrc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Brc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/2C19H12Br3N/c2*20-13-3-1-12(2-4-13)11-23-18-7-5-14(21)9-16(18)17-10-15(22)6-8-19(17)23/h2*1-10H,11H2
InChIKeyZEQMACZXAGBRBD-UHFFFAOYSA-N
XLogP14.26
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.05
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole (CID 139076040) is 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole is Brc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Brc1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole?
The InChIKey is ZEQMACZXAGBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12Br3N/c2*20-13-3-1-12(2-4-13)11-23-18-7-5-14(21)9-16(18)17-10-15(22)6-8-19(17)23/h2*1-10H,11H2.
What are the key properties of 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole?
3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole has a molecular weight of 988.05 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[(4-bromophenyl)methyl]carbazole is sourced from PubChem (CID 139076040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).