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

C₅₀H₂₆N₈ — CID 126735062

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

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 126735062) has the molecular formula C₅₀H₂₆N₈ and a molecular weight of 738.81 g/mol. Its IUPAC name is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 126735062
• Molecular Formula: C₅₀H₂₆N₈
• Molecular Weight: 738.81 g/mol
• Exact Mass: 738.23
• IUPAC Name: 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2cc(C#N)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1
• InChI: InChI=1S/C50H26N8/c51-27-31-11-1-3-13-36(31)43-26-44(56-50(55-43)37-14-4-2-12-32(37)28-52)41-23-34(30-54)49(24-33(41)29-53)58-47-20-10-7-17-40(47)42-25-35(21-22-48(42)58)57-45-18-8-5-15-38(45)39-16-6-9-19-46(39)57/h1-26H
• InChIKey: FWAGZQRGPBETDI-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 130.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.81
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 126735062) is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

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

The canonical SMILES for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile is N#Cc1ccccc1-c1cc(-c2cc(C#N)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1.

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

The InChIKey is FWAGZQRGPBETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N8/c51-27-31-11-1-3-13-36(31)43-26-44(56-50(55-43)37-14-4-2-12-32(37)28-52)41-23-34(30-54)49(24-33(41)29-53)58-47-20-10-7-17-40(47)42-25-35(21-22-48(42)58)57-45-18-8-5-15-38(45)39-16-6-9-19-46(39)57/h1-26H.

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

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 738.81 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126735062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126735062 — identifiers, structure, computed properties (public domain)

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