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

C43H27BrN2O — CID 59228298

IUPAC6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C43H27BrN2O/c44-31-23-24-39-42(27-31)47-43(45-39)29-20-18-28(19-21-29)33-12-4-6-14-35(33)36-15-7-5-13-34(36)30-22-25-41-38(26-30)37-16-8-9-17-40(37)46(41)32-10-2-1-3-11-32/h1-27H
InChIKeyJKOGACLIXBHUFK-UHFFFAOYSA-N
MW667.61 g/mol
LogP12.36
Rot. Bonds5

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

6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59228298) has the molecular formula C43H27BrN2O and a molecular weight of 667.61 g/mol. Its IUPAC name is 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59228298
Molecular FormulaC43H27BrN2O
Molecular Weight667.61 g/mol
Exact Mass666.13
IUPAC Name6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C43H27BrN2O/c44-31-23-24-39-42(27-31)47-43(45-39)29-20-18-28(19-21-29)33-12-4-6-14-35(33)36-15-7-5-13-34(36)30-22-25-41-38(26-30)37-16-8-9-17-40(37)46(41)32-10-2-1-3-11-32/h1-27H
InChIKeyJKOGACLIXBHUFK-UHFFFAOYSA-N
XLogP12.36
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 512.36
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-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 59228298) is 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is Brc1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1.
What is the InChIKey of 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is JKOGACLIXBHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BrN2O/c44-31-23-24-39-42(27-31)47-43(45-39)29-20-18-28(19-21-29)33-12-4-6-14-35(33)36-15-7-5-13-34(36)30-22-25-41-38(26-30)37-16-8-9-17-40(37)46(41)32-10-2-1-3-11-32/h1-27H.
What are the key properties of 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 667.61 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).