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

C74H45N9 — CID 140779485

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

2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 140779485) has the molecular formula C74H45N9 and a molecular weight of 1060.24 g/mol. Its IUPAC name is 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 140779485
• Molecular Formula: C74H45N9
• Molecular Weight: 1060.24 g/mol
• Exact Mass: 1059.38
• IUPAC Name: 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4ccc(-c5c(C#N)cc(-n6c7ccc(N(c8ccccc8)c8ccccc8)cc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5C#N)cc4)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1
• InChI: InChI=1S/C74H45N9/c1-77-58-19-15-17-54(41-58)70-47-69(79-74(80-70)55-18-16-20-59(42-55)78-2)52-33-29-50(30-34-52)51-31-35-53(36-32-51)73-56(48-75)43-66(44-57(73)49-76)83-71-39-37-64(81(60-21-7-3-8-22-60)61-23-9-4-10-24-61)45-67(71)68-46-65(38-40-72(68)83)82(62-25-11-5-12-26-62)63-27-13-6-14-28-63/h3-47H
• InChIKey: QFODFDYGWIOTKB-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 93.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.24
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 140779485) is 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4ccc(-c5c(C#N)cc(-n6c7ccc(N(c8ccccc8)c8ccccc8)cc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5C#N)cc4)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1.

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

The InChIKey is QFODFDYGWIOTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45N9/c1-77-58-19-15-17-54(41-58)70-47-69(79-74(80-70)55-18-16-20-59(42-55)78-2)52-33-29-50(30-34-52)51-31-35-53(36-32-51)73-56(48-75)43-66(44-57(73)49-76)83-71-39-37-64(81(60-21-7-3-8-22-60)61-23-9-4-10-24-61)45-67(71)68-46-65(38-40-72(68)83)82(62-25-11-5-12-26-62)63-27-13-6-14-28-63/h3-47H.

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

2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1060.24 g/mol, XLogP of 19.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).