9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile

C69H41N9 — CID 155022535

About 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile

9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile (PubChem CID 155022535) has the molecular formula C69H41N9 and a molecular weight of 996.15 g/mol. Its IUPAC name is 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
• PubChem CID: 155022535
• Molecular Formula: C69H41N9
• Molecular Weight: 996.15 g/mol
• Exact Mass: 995.35
• IUPAC Name: 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
• SMILES: C=Cc1c(/C=C\C)c2cc(C#N)ccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1
• InChI: InChI=1S/C69H41N9/c1-3-7-55-57-34-45(41-72)14-30-65(57)77(63(55)4-2)53-28-32-67-59(36-53)60-37-54(78-64-9-6-5-8-56(64)58-35-46(42-73)15-31-66(58)78)29-33-68(60)76(67)52-26-24-48(25-27-52)47-20-22-50(23-21-47)62-38-61(49-16-10-43(39-70)11-17-49)74-69(75-62)51-18-12-44(40-71)13-19-51/h3-38H,2H2,1H3/b7-3-
• InChIKey: BFKXXVDJYNPYTL-CLTKARDFSA-N
• XLogP: 16.45
• TPSA: 135.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.15
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile (CID 155022535) is 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile is C=Cc1c(/C=C\C)c2cc(C#N)ccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1.

What is the InChIKey of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?

The InChIKey is BFKXXVDJYNPYTL-CLTKARDFSA-N. The full InChI is InChI=1S/C69H41N9/c1-3-7-55-57-34-45(41-72)14-30-65(57)77(63(55)4-2)53-28-32-67-59(36-53)60-37-54(78-64-9-6-5-8-56(64)58-35-46(42-73)15-31-66(58)78)29-33-68(60)76(67)52-26-24-48(25-27-52)47-20-22-50(23-21-47)62-38-61(49-16-10-43(39-70)11-17-49)74-69(75-62)51-18-12-44(40-71)13-19-51/h3-38H,2H2,1H3/b7-3-.

What are the key properties of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?

9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile has a molecular weight of 996.15 g/mol, XLogP of 16.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 155022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).