4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile

C37H26N4O2 — CID 171431231

IUPAC4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc2nc(-c3ccc4c(c3)c3cc(-c5nc6cc(C)c(C)cc6o5)ccc3n4-c3ccc(C#N)cc3)oc2cc1C
InChIInChI=1S/C37H26N4O2/c1-20-13-30-34(15-22(20)3)42-36(39-30)25-7-11-32-28(17-25)29-18-26(37-40-31-14-21(2)23(4)16-35(31)43-37)8-12-33(29)41(32)27-9-5-24(19-38)6-10-27/h5-18H,1-4H3
InChIKeyLVICUCCRPPUQSS-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.51
Rot. Bonds3

About 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile

4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 171431231) has the molecular formula C37H26N4O2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
PubChem CID171431231
Molecular FormulaC37H26N4O2
Molecular Weight558.64 g/mol
Exact Mass558.21
IUPAC Name4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1cc2nc(-c3ccc4c(c3)c3cc(-c5nc6cc(C)c(C)cc6o5)ccc3n4-c3ccc(C#N)cc3)oc2cc1C
InChIInChI=1S/C37H26N4O2/c1-20-13-30-34(15-22(20)3)42-36(39-30)25-7-11-32-28(17-25)29-18-26(37-40-31-14-21(2)23(4)16-35(31)43-37)8-12-33(29)41(32)27-9-5-24(19-38)6-10-27/h5-18H,1-4H3
InChIKeyLVICUCCRPPUQSS-UHFFFAOYSA-N
XLogP9.51
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile
CID 171431212
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
4-[10-[7-(4-cyanophenyl)-[1]benzofuro[2,3-b]carbazol-10-yl]-[1]benzofuro[2,3-b]carbazol-7-yl]benzonitrile
CID 134223410
4-[4-(3,6-dibromocarbazol-9-yl)phenyl]benzonitrile
CID 118632511
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-(4-methylphenyl)-1,3-benzoxazole
CID 59228233
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile (CID 171431231) is 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile is Cc1cc2nc(-c3ccc4c(c3)c3cc(-c5nc6cc(C)c(C)cc6o5)ccc3n4-c3ccc(C#N)cc3)oc2cc1C.
What is the InChIKey of 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is LVICUCCRPPUQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O2/c1-20-13-30-34(15-22(20)3)42-36(39-30)25-7-11-32-28(17-25)29-18-26(37-40-31-14-21(2)23(4)16-35(31)43-37)8-12-33(29)41(32)27-9-5-24(19-38)6-10-27/h5-18H,1-4H3.
What are the key properties of 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile?
4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 558.64 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 171431231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).