5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]

C40H38F4N6+4 — CID 91052863

IUPAC5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1C2C1[n+]2cccn2-c2c(F)cc(F)cc2C12C[n+]1cccn1-c1c(F)cc(F)cc12
InChIInChI=1S/C40H38F4N6/c1-38(2,3)24-9-15-46-32(17-24)33-18-25(39(4,5)6)10-16-47(33)37(46)36-40(29-20-27(42)22-31(44)35(29)49-13-8-14-50(36)49)23-45-11-7-12-48(45)34-28(40)19-26(41)21-30(34)43/h7-22,36-37H,23H2,1-6H3/q+4
InChIKeyYIRSXONCHWHRGN-UHFFFAOYSA-N
MW678.78 g/mol
LogP6.15
Rot. Bonds1

About 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]

5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] (PubChem CID 91052863) has the molecular formula C40H38F4N6+4 and a molecular weight of 678.78 g/mol. Its IUPAC name is 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium].

Molecular Properties

Compound Name5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]
PubChem CID91052863
Molecular FormulaC40H38F4N6+4
Molecular Weight678.78 g/mol
Exact Mass678.31
IUPAC Name5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]
SMILESCC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1C2C1[n+]2cccn2-c2c(F)cc(F)cc2C12C[n+]1cccn1-c1c(F)cc(F)cc12
InChIInChI=1S/C40H38F4N6/c1-38(2,3)24-9-15-46-32(17-24)33-18-25(39(4,5)6)10-16-47(33)37(46)36-40(29-20-27(42)22-31(44)35(29)49-13-8-14-50(36)49)23-45-11-7-12-48(45)34-28(40)19-26(41)21-30(34)43/h7-22,36-37H,23H2,1-6H3/q+4
InChIKeyYIRSXONCHWHRGN-UHFFFAOYSA-N
XLogP6.15
TPSA25.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] 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-isocyano-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 57914047
(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
(1R)-19-fluoro-20-isocyano-12,12-dimethyl-4-(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 57914160
(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
2-(2,4-Difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567853
Iridium(3+);2-(3-isocyanobenzene-6-id-1-yl)-6-[1-phenyl-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;pyridine
CID 58621188
3-Methylpyrazol-1-ide;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;platinum(2+);3-(trifluoromethyl)pyrazol-1-ide
CID 58711204
8-Fluoro-4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 69223889

Frequently Asked Questions

What is the IUPAC name of 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]?
The IUPAC name of 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] (CID 91052863) is 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium].
What is the SMILES notation for 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]?
The canonical SMILES for 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] is CC(C)(C)c1cc[n+]2c(c1)-c1cc(C(C)(C)C)cc[n+]1C2C1[n+]2cccn2-c2c(F)cc(F)cc2C12C[n+]1cccn1-c1c(F)cc(F)cc12.
What is the InChIKey of 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]?
The InChIKey is YIRSXONCHWHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F4N6/c1-38(2,3)24-9-15-46-32(17-24)33-18-25(39(4,5)6)10-16-47(33)37(46)36-40(29-20-27(42)22-31(44)35(29)49-13-8-14-50(36)49)23-45-11-7-12-48(45)34-28(40)19-26(41)21-30(34)43/h7-22,36-37H,23H2,1-6H3/q+4.
What are the key properties of 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]?
5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] has a molecular weight of 678.78 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium] is sourced from PubChem (CID 91052863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).