3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole

C48H31Br2N — CID 87510706

IUPAC3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C48H31Br2N/c49-37-26-28-41-39(30-37)40-31-38(50)27-29-42(40)51(41)48-46(35-22-12-4-13-23-35)44(33-18-8-2-9-19-33)43(32-16-6-1-7-17-32)45(34-20-10-3-11-21-34)47(48)36-24-14-5-15-25-36/h1-31H
InChIKeyXADCCOVQWFHTSI-UHFFFAOYSA-N
MW781.59 g/mol
LogP14.64
Rot. Bonds6

About 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole

3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole (PubChem CID 87510706) has the molecular formula C48H31Br2N and a molecular weight of 781.59 g/mol. Its IUPAC name is 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
PubChem CID87510706
Molecular FormulaC48H31Br2N
Molecular Weight781.59 g/mol
Exact Mass779.08
IUPAC Name3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C48H31Br2N/c49-37-26-28-41-39(30-37)40-31-38(50)27-29-42(40)51(41)48-46(35-22-12-4-13-23-35)44(33-18-8-2-9-19-33)43(32-16-6-1-7-17-32)45(34-20-10-3-11-21-34)47(48)36-24-14-5-15-25-36/h1-31H
InChIKeyXADCCOVQWFHTSI-UHFFFAOYSA-N
XLogP14.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.59
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole?
The IUPAC name of 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole (CID 87510706) is 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole.
What is the SMILES notation for 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole?
The canonical SMILES for 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole?
The InChIKey is XADCCOVQWFHTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31Br2N/c49-37-26-28-41-39(30-37)40-31-38(50)27-29-42(40)51(41)48-46(35-22-12-4-13-23-35)44(33-18-8-2-9-19-33)43(32-16-6-1-7-17-32)45(34-20-10-3-11-21-34)47(48)36-24-14-5-15-25-36/h1-31H.
What are the key properties of 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole?
3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole has a molecular weight of 781.59 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole is sourced from PubChem (CID 87510706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).