1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile

C51H35Cl2FN13+ — CID 156800694

About 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 156800694) has the molecular formula C51H35Cl2FN13+ and a molecular weight of 919.84 g/mol. Its IUPAC name is 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 156800694
• Molecular Formula: C51H35Cl2FN13+
• Molecular Weight: 919.84 g/mol
• Exact Mass: 918.25
• IUPAC Name: 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CN(c1cc(-c2ccc(C3(C#N)CC3)cc2)cc(-[n+]2cn3c(nc(N(C)c4cccc(-c5ccc(C6(C#N)CC6)nc5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
• InChI: InChI=1S/C51H35Cl2FN13/c1-63(36-5-3-4-31(18-36)32-8-13-45(57-25-32)51(27-56)16-17-51)46-39-12-11-35(52)21-43(39)66-29-67(62-49(66)60-46)38-20-33(30-6-9-34(10-7-30)50(26-55)14-15-50)19-37(22-38)64(2)47-40-23-42(54)41(53)24-44(40)65-28-58-61-48(65)59-47/h3-13,18-25,28-29H,14-17H2,1-2H3/q+1
• InChIKey: UWMYPKTUAODHHL-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 144.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.84
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile (CID 156800694) is 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile is CN(c1cc(-c2ccc(C3(C#N)CC3)cc2)cc(-[n+]2cn3c(nc(N(C)c4cccc(-c5ccc(C6(C#N)CC6)nc5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.

What is the InChIKey of 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is UWMYPKTUAODHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35Cl2FN13/c1-63(36-5-3-4-31(18-36)32-8-13-45(57-25-32)51(27-56)16-17-51)46-39-12-11-35(52)21-43(39)66-29-67(62-49(66)60-46)38-20-33(30-6-9-34(10-7-30)50(26-55)14-15-50)19-37(22-38)64(2)47-40-23-42(54)41(53)24-44(40)65-28-58-61-48(65)59-47/h3-13,18-25,28-29H,14-17H2,1-2H3/q+1.

What are the key properties of 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 919.84 g/mol, XLogP of 10.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[8-chloro-5-[3-[6-(1-cyanocyclopropyl)-3-pyridinyl]-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-[(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 156800694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).