6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole

C31H19BrN2O — CID 59228238

IUPAC6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C31H19BrN2O/c32-23-15-16-27-30(19-23)35-31(33-27)21-12-10-20(11-13-21)22-14-17-29-26(18-22)25-8-4-5-9-28(25)34(29)24-6-2-1-3-7-24/h1-19H
InChIKeyHFDFLRQNXRZZBM-UHFFFAOYSA-N
MW515.41 g/mol
LogP9.02
Rot. Bonds3

About 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole

6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 59228238) has the molecular formula C31H19BrN2O and a molecular weight of 515.41 g/mol. Its IUPAC name is 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
PubChem CID59228238
Molecular FormulaC31H19BrN2O
Molecular Weight515.41 g/mol
Exact Mass514.07
IUPAC Name6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C31H19BrN2O/c32-23-15-16-27-30(19-23)35-31(33-27)21-12-10-20(11-13-21)22-14-17-29-26(18-22)25-8-4-5-9-28(25)34(29)24-6-2-1-3-7-24/h1-19H
InChIKeyHFDFLRQNXRZZBM-UHFFFAOYSA-N
XLogP9.02
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (CID 59228238) is 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is Brc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1.
What is the InChIKey of 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HFDFLRQNXRZZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN2O/c32-23-15-16-27-30(19-23)35-31(33-27)21-12-10-20(11-13-21)22-14-17-29-26(18-22)25-8-4-5-9-28(25)34(29)24-6-2-1-3-7-24/h1-19H.
What are the key properties of 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 515.41 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).