4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole

C31H18N2OS — CID 118502987

IUPAC4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c3ncoc3c2)cc1
InChIInChI=1S/C31H18N2OS/c1-2-8-19(9-3-1)20-16-26(29-27(17-20)34-18-32-29)33-25-12-6-4-10-21(25)23-14-15-24-22-11-5-7-13-28(22)35-31(24)30(23)33/h1-18H
InChIKeyLMXYNEHODOGISR-UHFFFAOYSA-N
MW466.57 g/mol
LogP8.96
Rot. Bonds2

About 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole

4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole (PubChem CID 118502987) has the molecular formula C31H18N2OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole
PubChem CID118502987
Molecular FormulaC31H18N2OS
Molecular Weight466.57 g/mol
Exact Mass466.11
IUPAC Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c3ncoc3c2)cc1
InChIInChI=1S/C31H18N2OS/c1-2-8-19(9-3-1)20-16-26(29-27(17-20)34-18-32-29)33-25-12-6-4-10-21(25)23-14-15-24-22-11-5-7-13-28(22)35-31(24)30(23)33/h1-18H
InChIKeyLMXYNEHODOGISR-UHFFFAOYSA-N
XLogP8.96
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole?
The IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole (CID 118502987) is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole is c1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c3ncoc3c2)cc1.
What is the InChIKey of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole?
The InChIKey is LMXYNEHODOGISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2OS/c1-2-8-19(9-3-1)20-16-26(29-27(17-20)34-18-32-29)33-25-12-6-4-10-21(25)23-14-15-24-22-11-5-7-13-28(22)35-31(24)30(23)33/h1-18H.
What are the key properties of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole?
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole has a molecular weight of 466.57 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 118502987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).