9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

C144H84N18 — CID 161166104

About 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 161166104) has the molecular formula C144H84N18 and a molecular weight of 2066.38 g/mol. Its IUPAC name is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
• PubChem CID: 161166104
• Molecular Formula: C144H84N18
• Molecular Weight: 2066.38 g/mol
• Exact Mass: 2064.71
• IUPAC Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/3C48H28N6/c1-49-40-18-8-3-16-37(40)43-30-42(51-48(52-43)38-17-4-9-19-41(38)50-2)31-23-25-32(26-24-31)53-46-22-12-7-15-36(46)39-29-33(27-28-47(39)53)54-44-20-10-5-13-34(44)35-14-6-11-21-45(35)54;1-49-34-13-9-11-32(27-34)43-30-42(51-48(52-43)33-12-10-14-35(28-33)50-2)31-21-23-36(24-22-31)53-46-20-8-5-17-40(46)41-29-37(25-26-47(41)53)54-44-18-6-3-15-38(44)39-16-4-7-19-45(39)54;49-29-31-13-17-33(18-14-31)42-28-43(52-48(51-42)35-19-15-32(30-50)16-20-35)34-21-23-36(24-22-34)53-46-12-6-3-9-40(46)41-27-37(25-26-47(41)53)54-44-10-4-1-7-38(44)39-8-2-5-11-45(39)54/h2*3-30H;1-28H
• InChIKey: UQOCPAGRXNSJKW-UHFFFAOYSA-N
• XLogP: 36.96
• TPSA: 171.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.38
LogP ≤ 5	36.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 161166104) is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1.

What is the InChIKey of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The InChIKey is UQOCPAGRXNSJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H28N6/c1-49-40-18-8-3-16-37(40)43-30-42(51-48(52-43)38-17-4-9-19-41(38)50-2)31-23-25-32(26-24-31)53-46-22-12-7-15-36(46)39-29-33(27-28-47(39)53)54-44-20-10-5-13-34(44)35-14-6-11-21-45(35)54;1-49-34-13-9-11-32(27-34)43-30-42(51-48(52-43)33-12-10-14-35(28-33)50-2)31-21-23-36(24-22-31)53-46-20-8-5-17-40(46)41-29-37(25-26-47(41)53)54-44-18-6-3-15-38(44)39-16-4-7-19-45(39)54;49-29-31-13-17-33(18-14-31)42-28-43(52-48(51-42)35-19-15-32(30-50)16-20-35)34-21-23-36(24-22-34)53-46-12-6-3-9-40(46)41-27-37(25-26-47(41)53)54-44-10-4-1-7-38(44)39-8-2-5-11-45(39)54/h2*3-30H;1-28H.

What are the key properties of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 2066.38 g/mol, XLogP of 36.96, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-3-carbazol-9-ylcarbazole;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 161166104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).