2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile

C62H34N8 — CID 126734714

About 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile

2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 126734714) has the molecular formula C62H34N8 and a molecular weight of 891.01 g/mol. Its IUPAC name is 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 126734714
• Molecular Formula: C62H34N8
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.29
• IUPAC Name: 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3c(C#N)cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3cccc(C#N)c3)n2)c1
• InChI: InChI=1S/C62H34N8/c63-35-39-9-7-11-44(29-39)55-34-56(68-62(67-55)45-12-8-10-40(30-45)36-64)61-47(37-65)31-46(32-48(61)38-66)43-21-19-41(20-22-43)42-23-25-49(26-24-42)69-59-18-6-3-15-53(59)54-33-50(27-28-60(54)69)70-57-16-4-1-13-51(57)52-14-2-5-17-58(52)70/h1-34H
• InChIKey: FTGJQDOFWSSSAE-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 130.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.01
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile (CID 126734714) is 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cccc(-c2cc(-c3c(C#N)cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3cccc(C#N)c3)n2)c1.

What is the InChIKey of 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is FTGJQDOFWSSSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N8/c63-35-39-9-7-11-44(29-39)55-34-56(68-62(67-55)45-12-8-10-40(30-45)36-64)61-47(37-65)31-46(32-48(61)38-66)43-21-19-41(20-22-43)42-23-25-49(26-24-42)69-59-18-6-3-15-53(59)54-33-50(27-28-60(54)69)70-57-16-4-1-13-51(57)52-14-2-5-17-58(52)70/h1-34H.

What are the key properties of 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile?

2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 891.01 g/mol, XLogP of 14.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).