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

C31H19ClN2O — CID 59227985

IUPAC6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESClc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C31H19ClN2O/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
InChIKeyPDRAKBKGQLKZBK-UHFFFAOYSA-N
MW470.96 g/mol
LogP8.91
Rot. Bonds3

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

6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 59227985) has the molecular formula C31H19ClN2O and a molecular weight of 470.96 g/mol. Its IUPAC name is 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
PubChem CID59227985
Molecular FormulaC31H19ClN2O
Molecular Weight470.96 g/mol
Exact Mass470.12
IUPAC Name6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESClc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C31H19ClN2O/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
InChIKeyPDRAKBKGQLKZBK-UHFFFAOYSA-N
XLogP8.91
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (CID 59227985) is 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is Clc1ccc2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1.
What is the InChIKey of 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is PDRAKBKGQLKZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN2O/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-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 470.96 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59227985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).