2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole

C185H106N22 — CID 160759603

About 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole

2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole (PubChem CID 160759603) has the molecular formula C185H106N22 and a molecular weight of 2637.04 g/mol. Its IUPAC name is 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole
• PubChem CID: 160759603
• Molecular Formula: C185H106N22
• Molecular Weight: 2637.04 g/mol
• Exact Mass: 2634.90
• IUPAC Name: 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4[N+]#[C-])nc(-c4ccccc4[N+]#[C-])n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3cccc([N+]#[C-])c3)n2)c1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c([N+]#[C-])c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/C62H34N8.C62H37N7.C61H35N7/c1-64-53-19-9-4-17-48(53)57-37-55(67-62(68-57)49-18-5-10-20-54(49)65-2)41-26-24-39(25-27-41)50-36-56(66-3)51(34-42(50)38-63)40-28-30-43(31-29-40)69-60-23-13-8-16-47(60)52-35-44(32-33-61(52)69)70-58-21-11-6-14-45(58)46-15-7-12-22-59(46)70;1-39-35-44(36-56(65-4)61(39)69-59-24-14-9-17-48(59)51-37-45(33-34-60(51)69)68-57-22-12-7-15-46(57)47-16-8-13-23-58(47)68)42-27-25-40(26-28-42)41-29-31-43(32-30-41)54-38-55(49-18-5-10-20-52(49)63-2)67-62(66-54)50-19-6-11-21-53(50)64-3;1-63-46-13-9-11-43(34-46)55-37-56(66-61(65-55)44-12-10-14-47(35-44)64-2)50-31-27-42(33-45(50)38-62)41-23-21-39(22-24-41)40-25-28-48(29-26-40)67-59-20-8-5-17-53(59)54-36-49(30-32-60(54)67)68-57-18-6-3-15-51(57)52-16-4-7-19-58(52)68/h4-37H;5-38H,1H3;3-37H
• InChIKey: RXWQOZWSYHFNPM-UHFFFAOYSA-N
• XLogP: 49.48
• TPSA: 189.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2637.04
LogP ≤ 5	49.48
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 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole?

The IUPAC name of 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole (CID 160759603) is 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole.

What is the SMILES notation for 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole?

The canonical SMILES for 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole is [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4[N+]#[C-])nc(-c4ccccc4[N+]#[C-])n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3C#N)nc(-c3cccc([N+]#[C-])c3)n2)c1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c([N+]#[C-])c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1.

What is the InChIKey of 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole?

The InChIKey is RXWQOZWSYHFNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N8.C62H37N7.C61H35N7/c1-64-53-19-9-4-17-48(53)57-37-55(67-62(68-57)49-18-5-10-20-54(49)65-2)41-26-24-39(25-27-41)50-36-56(66-3)51(34-42(50)38-63)40-28-30-43(31-29-40)69-60-23-13-8-16-47(60)52-35-44(32-33-61(52)69)70-58-21-11-6-14-45(58)46-15-7-12-22-59(46)70;1-39-35-44(36-56(65-4)61(39)69-59-24-14-9-17-48(59)51-37-45(33-34-60(51)69)68-57-22-12-7-15-46(57)47-16-8-13-23-58(47)68)42-27-25-40(26-28-42)41-29-31-43(32-30-41)54-38-55(49-18-5-10-20-52(49)63-2)67-62(66-54)50-19-6-11-21-53(50)64-3;1-63-46-13-9-11-43(34-46)55-37-56(66-61(65-55)44-12-10-14-47(35-44)64-2)50-31-27-42(33-45(50)38-62)41-23-21-39(22-24-41)40-25-28-48(29-26-40)67-59-20-8-5-17-53(59)54-36-49(30-32-60(54)67)68-57-18-6-3-15-51(57)52-16-4-7-19-58(52)68/h4-37H;5-38H,1H3;3-37H.

What are the key properties of 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole?

2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 2637.04 g/mol, XLogP of 49.48, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile;9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-isocyano-6-methylphenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 160759603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).