[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol

C48H39Cl2F2N10O+ — CID 156800755

IUPAC[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
SMILESCN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2n[n+](-c3cc(-c4ccc(C5CC5)cc4)cc(N(C)c4nc5nnc(CO)n5c5cc(Cl)ccc45)c3)cn2c2cc(Cl)ccc12
InChIInChI=1S/C48H39Cl2F2N10O/c1-48(2,45(51)52)19-18-28-6-5-7-35(20-28)58(3)43-38-16-14-33(49)23-40(38)60-27-61(57-47(60)54-43)37-22-32(31-12-10-30(11-13-31)29-8-9-29)21-36(25-37)59(4)44-39-17-15-34(50)24-41(39)62-42(26-63)55-56-46(62)53-44/h5-7,10-17,20-25,27,29,45,63H,8-9,26H2,1-4H3/q+1
InChIKeyOOJYHGDEJHKWHT-UHFFFAOYSA-N
MW880.81 g/mol
LogP10.27
Rot. Bonds9

About [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol

[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol (PubChem CID 156800755) has the molecular formula C48H39Cl2F2N10O+ and a molecular weight of 880.81 g/mol. Its IUPAC name is [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol.

Molecular Properties

Compound Name[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
PubChem CID156800755
Molecular FormulaC48H39Cl2F2N10O+
Molecular Weight880.81 g/mol
Exact Mass879.26
IUPAC Name[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
SMILESCN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2n[n+](-c3cc(-c4ccc(C5CC5)cc4)cc(N(C)c4nc5nnc(CO)n5c5cc(Cl)ccc45)c3)cn2c2cc(Cl)ccc12
InChIInChI=1S/C48H39Cl2F2N10O/c1-48(2,45(51)52)19-18-28-6-5-7-35(20-28)58(3)43-38-16-14-33(49)23-40(38)60-27-61(57-47(60)54-43)37-22-32(31-12-10-30(11-13-31)29-8-9-29)21-36(25-37)59(4)44-39-17-15-34(50)24-41(39)62-42(26-63)55-56-46(62)53-44/h5-7,10-17,20-25,27,29,45,63H,8-9,26H2,1-4H3/q+1
InChIKeyOOJYHGDEJHKWHT-UHFFFAOYSA-N
XLogP10.27
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.81
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol with MolForge

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Related Compounds

US11845723, Example 628
CID 156536644
8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
CID 156800215
3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol
CID 156800307
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
8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(5-cyclopropyl-3-pyridinyl)phenyl]-N-methyl-N-[3-(5-methyl-3-pyridinyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
CID 156800795

Frequently Asked Questions

What is the IUPAC name of [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The IUPAC name of [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol (CID 156800755) is [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol.
What is the SMILES notation for [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The canonical SMILES for [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol is CN(c1cccc(C#CC(C)(C)C(F)F)c1)c1nc2n[n+](-c3cc(-c4ccc(C5CC5)cc4)cc(N(C)c4nc5nnc(CO)n5c5cc(Cl)ccc45)c3)cn2c2cc(Cl)ccc12.
What is the InChIKey of [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The InChIKey is OOJYHGDEJHKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39Cl2F2N10O/c1-48(2,45(51)52)19-18-28-6-5-7-35(20-28)58(3)43-38-16-14-33(49)23-40(38)60-27-61(57-47(60)54-43)37-22-32(31-12-10-30(11-13-31)29-8-9-29)21-36(25-37)59(4)44-39-17-15-34(50)24-41(39)62-42(26-63)55-56-46(62)53-44/h5-7,10-17,20-25,27,29,45,63H,8-9,26H2,1-4H3/q+1.
What are the key properties of [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol has a molecular weight of 880.81 g/mol, XLogP of 10.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol is sourced from PubChem (CID 156800755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).