9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile

C74H32N14O — CID 150579006

About 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile

9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile (PubChem CID 150579006) has the molecular formula C74H32N14O and a molecular weight of 1133.17 g/mol. Its IUPAC name is 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 150579006
• Molecular Formula: C74H32N14O
• Molecular Weight: 1133.17 g/mol
• Exact Mass: 1132.29
• IUPAC Name: 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2cccnc2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2nc3ccccc3o2)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21
• InChI: InChI=1S/C74H32N14O/c75-32-41-7-15-59-50(24-41)51-25-42(33-76)8-16-60(51)85(59)70-68(49-4-3-23-83-40-49)71(86-61-17-9-43(34-77)26-52(61)53-27-44(35-78)10-18-62(53)86)73(88-65-21-13-47(38-81)30-56(65)57-31-48(39-82)14-22-66(57)88)69(74-84-58-5-1-2-6-67(58)89-74)72(70)87-63-19-11-45(36-79)28-54(63)55-29-46(37-80)12-20-64(55)87/h1-31,40H
• InChIKey: INKPGCLOEVVLSP-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 248.96 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.17
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-pyridin-3-ylphenyl]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-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile (CID 150579006) is 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]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-pyridin-3-ylphenyl]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-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2cccnc2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2nc3ccccc3o2)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is INKPGCLOEVVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H32N14O/c75-32-41-7-15-59-50(24-41)51-25-42(33-76)8-16-60(51)85(59)70-68(49-4-3-23-83-40-49)71(86-61-17-9-43(34-77)26-52(61)53-27-44(35-78)10-18-62(53)86)73(88-65-21-13-47(38-81)30-56(65)57-31-48(39-82)14-22-66(57)88)69(74-84-58-5-1-2-6-67(58)89-74)72(70)87-63-19-11-45(36-79)28-54(63)55-29-46(37-80)12-20-64(55)87/h1-31,40H.

What are the key properties of 9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile?

9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 1133.17 g/mol, XLogP of 15.92, 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-pyridin-3-ylphenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 150579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).