4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile

C106H64N10 — CID 164744076

About 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile

4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile (PubChem CID 164744076) has the molecular formula C106H64N10 and a molecular weight of 1477.75 g/mol. Its IUPAC name is 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile
• PubChem CID: 164744076
• Molecular Formula: C106H64N10
• Molecular Weight: 1477.75 g/mol
• Exact Mass: 1476.53
• IUPAC Name: 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1
• InChI: InChI=1S/C106H64N10/c1-108-78-49-53-104(116-100-45-25-19-39-86(100)89-62-73(48-52-103(89)116)75-56-77(60-80(58-75)114-97-42-22-16-36-83(97)84-37-17-23-43-98(84)114)106-111-93(70-30-10-4-11-31-70)65-94(112-106)71-32-12-5-13-33-71)90(63-78)87-54-67(66-107)46-50-101(87)115-99-44-24-18-38-85(99)88-61-72(47-51-102(88)115)74-55-76(59-79(57-74)113-95-40-20-14-34-81(95)82-35-15-21-41-96(82)113)105-109-91(68-26-6-2-7-27-68)64-92(110-105)69-28-8-3-9-29-69/h2-65H
• InChIKey: FJXYABFVSISUIT-UHFFFAOYSA-N
• XLogP: 27.08
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1477.75
LogP ≤ 5	27.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile?

The IUPAC name of 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile (CID 164744076) is 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile.

What is the SMILES notation for 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile?

The canonical SMILES for 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.

What is the InChIKey of 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile?

The InChIKey is FJXYABFVSISUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H64N10/c1-108-78-49-53-104(116-100-45-25-19-39-86(100)89-62-73(48-52-103(89)116)75-56-77(60-80(58-75)114-97-42-22-16-36-83(97)84-37-17-23-43-98(84)114)106-111-93(70-30-10-4-11-31-70)65-94(112-106)71-32-12-5-13-33-71)90(63-78)87-54-67(66-107)46-50-101(87)115-99-44-24-18-38-85(99)88-61-72(47-51-102(88)115)74-55-76(59-79(57-74)113-95-40-20-14-34-81(95)82-35-15-21-41-96(82)113)105-109-91(68-26-6-2-7-27-68)64-92(110-105)69-28-8-3-9-29-69/h2-65H.

What are the key properties of 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile?

4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile has a molecular weight of 1477.75 g/mol, XLogP of 27.08, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile is sourced from PubChem (CID 164744076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).