4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C41H42F4N6+4 — CID 91220062

IUPAC4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(F)cc(F)c1-n1ccc[n+]1C(C1C[n+]2cccn2-c2c(F)cc(F)cc21)C1[n+]2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C41H42F4N6/c1-25-18-28(42)22-32(44)36(25)50-14-9-15-51(50)38(31-24-46-12-8-13-49(46)37-30(31)21-29(43)23-33(37)45)39-47-16-10-26(40(2,3)4)19-34(47)35-20-27(41(5,6)7)11-17-48(35)39/h8-23,31,38-39H,24H2,1-7H3/q+4
InChIKeyFAXQPKLEBSPWHL-UHFFFAOYSA-N
MW694.82 g/mol
LogP6.94
Rot. Bonds4

About 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 91220062) has the molecular formula C41H42F4N6+4 and a molecular weight of 694.82 g/mol. Its IUPAC name is 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID91220062
Molecular FormulaC41H42F4N6+4
Molecular Weight694.82 g/mol
Exact Mass694.34
IUPAC Name4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(F)cc(F)c1-n1ccc[n+]1C(C1C[n+]2cccn2-c2c(F)cc(F)cc21)C1[n+]2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C41H42F4N6/c1-25-18-28(42)22-32(44)36(25)50-14-9-15-51(50)38(31-24-46-12-8-13-49(46)37-30(31)21-29(43)23-33(37)45)39-47-16-10-26(40(2,3)4)19-34(47)35-20-27(41(5,6)7)11-17-48(35)39/h8-23,31,38-39H,24H2,1-7H3/q+4
InChIKeyFAXQPKLEBSPWHL-UHFFFAOYSA-N
XLogP6.94
TPSA25.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-3-methyl-8-(6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one
CID 118101861
(1S)-12,12,20-trimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18(23),19,21-undecaene
CID 57913981
(1S)-20-fluoro-12,12-dimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914056
(1R)-19-fluoro-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,22-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914155
(1S)-19-fluoro-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914168
(1S)-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914172
3-[6-[diphenyl-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazol-3-yl]methyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;platinum(2+)
CID 57923465
3-Methylpyrazol-1-ide;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;platinum(2+);3-(trifluoromethyl)pyrazol-1-ide
CID 58711204
4-[2-(6-Fluoro-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 69221833
8-Fluoro-4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 69223889
6,7-Difluoro-4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 69224517
3,3-dimethyl-1,1-bis[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]-8-pyridin-3-yl-8-quinolin-3-yl-5a,9-dihydro-5H-imidazo[4,5-c]quinoline-1,3-diium-2-one
CID 89676382

Frequently Asked Questions

What is the IUPAC name of 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 91220062) is 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(F)cc(F)c1-n1ccc[n+]1C(C1C[n+]2cccn2-c2c(F)cc(F)cc21)C1[n+]2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc[n+]21.
What is the InChIKey of 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FAXQPKLEBSPWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N6/c1-25-18-28(42)22-32(44)36(25)50-14-9-15-51(50)38(31-24-46-12-8-13-49(46)37-30(31)21-29(43)23-33(37)45)39-47-16-10-26(40(2,3)4)19-34(47)35-20-27(41(5,6)7)11-17-48(35)39/h8-23,31,38-39H,24H2,1-7H3/q+4.
What are the key properties of 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 694.82 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-ditert-butyl-8-[(8,10-difluoro-5,6-dihydropyrazolo[1,2-a]cinnolin-4-ium-6-yl)-[1-(2,4-difluoro-6-methylphenyl)pyrazol-2-ium-2-yl]methyl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 91220062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).