4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile

C43H24N4O2 — CID 171431310

IUPAC4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c3ccccc23)cc1
InChIInChI=1S/C43H24N4O2/c44-25-26-13-15-27(16-14-26)30-19-22-37(32-8-2-1-7-31(30)32)47-38-20-17-28(42-45-35-9-3-5-11-40(35)48-42)23-33(38)34-24-29(18-21-39(34)47)43-46-36-10-4-6-12-41(36)49-43/h1-24H
InChIKeyOCUZMVDMZCSEEH-UHFFFAOYSA-N
MW628.69 g/mol
LogP11.09
Rot. Bonds4

About 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile

4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile (PubChem CID 171431310) has the molecular formula C43H24N4O2 and a molecular weight of 628.69 g/mol. Its IUPAC name is 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
PubChem CID171431310
Molecular FormulaC43H24N4O2
Molecular Weight628.69 g/mol
Exact Mass628.19
IUPAC Name4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c3ccccc23)cc1
InChIInChI=1S/C43H24N4O2/c44-25-26-13-15-27(16-14-26)30-19-22-37(32-8-2-1-7-31(30)32)47-38-20-17-28(42-45-35-9-3-5-11-40(35)48-42)23-33(38)34-24-29(18-21-39(34)47)43-46-36-10-4-6-12-41(36)49-43/h1-24H
InChIKeyOCUZMVDMZCSEEH-UHFFFAOYSA-N
XLogP11.09
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile
CID 171431193
2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366220
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645293
9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-(2,6-dimethyl-4-pyridinyl)phenyl]carbazole-3,6-dicarbonitrile
CID 150281266
4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
CID 171431231
2-[3-(8-carbazol-9-ylnaphthalen-2-yl)phenyl]-1,3-benzoxazole
CID 46187140
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[4-carbazol-9-yl-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 149472861
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile (CID 171431310) is 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile?
The InChIKey is OCUZMVDMZCSEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4O2/c44-25-26-13-15-27(16-14-26)30-19-22-37(32-8-2-1-7-31(30)32)47-38-20-17-28(42-45-35-9-3-5-11-40(35)48-42)23-33(38)34-24-29(18-21-39(34)47)43-46-36-10-4-6-12-41(36)49-43/h1-24H.
What are the key properties of 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile?
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 628.69 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 171431310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).