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

C76H36N14O — CID 150281266

IUPAC9-[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
SMILESCc1cc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc(C)n1
InChIInChI=1S/C76H36N14O/c1-41-23-51(24-42(2)85-41)70-72(87-61-15-7-43(33-77)25-52(61)53-26-44(34-78)8-16-62(53)87)74(89-65-19-11-47(37-81)29-56(65)57-30-48(38-82)12-20-66(57)89)71(76-86-60-5-3-4-6-69(60)91-76)75(90-67-21-13-49(39-83)31-58(67)59-32-50(40-84)14-22-68(59)90)73(70)88-63-17-9-45(35-79)27-54(63)55-28-46(36-80)10-18-64(55)88/h3-32H,1-2H3
InChIKeyGFQBVOMXHQGOQS-UHFFFAOYSA-N
MW1161.22 g/mol
LogP16.54
Rot. Bonds6

About 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

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 (PubChem CID 150281266) has the molecular formula C76H36N14O and a molecular weight of 1161.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID150281266
Molecular FormulaC76H36N14O
Molecular Weight1161.22 g/mol
Exact Mass1160.32
IUPAC Name9-[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
SMILESCc1cc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc(C)n1
InChIInChI=1S/C76H36N14O/c1-41-23-51(24-42(2)85-41)70-72(87-61-15-7-43(33-77)25-52(61)53-26-44(34-78)8-16-62(53)87)74(89-65-19-11-47(37-81)29-56(65)57-30-48(38-82)12-20-66(57)89)71(76-86-60-5-3-4-6-69(60)91-76)75(90-67-21-13-49(39-83)31-58(67)59-32-50(40-84)14-22-68(59)90)73(70)88-63-17-9-45(35-79)27-54(63)55-28-46(36-80)10-18-64(55)88/h3-32H,1-2H3
InChIKeyGFQBVOMXHQGOQS-UHFFFAOYSA-N
XLogP16.54
TPSA248.96 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.22
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile
CID 150579006
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile
CID 151427371
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-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
3,6-dimethyl-9-[2,4,5-tris(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]carbazole
CID 151121692
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-dimethyl-4-pyridinyl)-5-pyridin-2-ylphenyl]carbazole
CID 139545111
4-[3,6-bis(5,6-dimethyl-1,3-benzoxazol-2-yl)carbazol-9-yl]benzonitrile
CID 171431231
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
CID 139545281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c(-c3nc4ccccc4o3)c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)c2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc(C)n1.
What is the InChIKey of 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?
The InChIKey is GFQBVOMXHQGOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H36N14O/c1-41-23-51(24-42(2)85-41)70-72(87-61-15-7-43(33-77)25-52(61)53-26-44(34-78)8-16-62(53)87)74(89-65-19-11-47(37-81)29-56(65)57-30-48(38-82)12-20-66(57)89)71(76-86-60-5-3-4-6-69(60)91-76)75(90-67-21-13-49(39-83)31-58(67)59-32-50(40-84)14-22-68(59)90)73(70)88-63-17-9-45(35-79)27-54(63)55-28-46(36-80)10-18-64(55)88/h3-32H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1161.22 g/mol, XLogP of 16.54, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150281266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).