8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile

C41H22N4O2 — CID 171431193

IUPAC8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile
SMILESN#Cc1cccc2cc3cccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)c3cc12
InChIInChI=1S/C41H22N4O2/c42-23-28-9-5-7-24-19-25-8-6-12-35(30(25)22-29(24)28)45-36-17-15-26(40-43-33-10-1-3-13-38(33)46-40)20-31(36)32-21-27(16-18-37(32)45)41-44-34-11-2-4-14-39(34)47-41/h1-22H
InChIKeyWHPUHAYJKHURKC-UHFFFAOYSA-N
MW602.65 g/mol
LogP10.58
Rot. Bonds3

About 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile

8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile (PubChem CID 171431193) has the molecular formula C41H22N4O2 and a molecular weight of 602.65 g/mol. Its IUPAC name is 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile.

Molecular Properties

Compound Name8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile
PubChem CID171431193
Molecular FormulaC41H22N4O2
Molecular Weight602.65 g/mol
Exact Mass602.17
IUPAC Name8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile
SMILESN#Cc1cccc2cc3cccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)c3cc12
InChIInChI=1S/C41H22N4O2/c42-23-28-9-5-7-24-19-25-8-6-12-35(30(25)22-29(24)28)45-36-17-15-26(40-43-33-10-1-3-13-38(33)46-40)20-31(36)32-21-27(16-18-37(32)45)41-44-34-11-2-4-14-39(34)47-41/h1-22H
InChIKeyWHPUHAYJKHURKC-UHFFFAOYSA-N
XLogP10.58
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
2-[3-(8-carbazol-9-ylnaphthalen-2-yl)phenyl]-1,3-benzoxazole
CID 46187140
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-[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-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[6-(1,3-benzoxazol-2-yl)-9-(3-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 155366415
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-(6-benzo[c]carbazol-7-ylnaphtho[1,2-b][1]benzofuran-9-yl)-1,3-benzoxazole
CID 171755384
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
2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
CID 155366238

Frequently Asked Questions

What is the IUPAC name of 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile?
The IUPAC name of 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile (CID 171431193) is 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile.
What is the SMILES notation for 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile?
The canonical SMILES for 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile is N#Cc1cccc2cc3cccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)c3cc12.
What is the InChIKey of 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile?
The InChIKey is WHPUHAYJKHURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4O2/c42-23-28-9-5-7-24-19-25-8-6-12-35(30(25)22-29(24)28)45-36-17-15-26(40-43-33-10-1-3-13-38(33)46-40)20-31(36)32-21-27(16-18-37(32)45)41-44-34-11-2-4-14-39(34)47-41/h1-22H.
What are the key properties of 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile?
8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile has a molecular weight of 602.65 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]anthracene-1-carbonitrile is sourced from PubChem (CID 171431193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).