1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole

C94H84N8+4 — CID 157222647

IUPAC1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
SMILESCc1ccc(-n2c3ccccc3c3cccc(C)c32)[n+](C)c1.Cc1cccc2c3ccccc3c3c(-c4ccccc4)c(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3c3cc(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3n(-c3cc(C(C)C)cc[n+]3C)c12
InChIInChI=1S/C29H23N2.C23H19N2.C22H23N2.C20H19N2/c1-20-12-11-19-24-23-17-9-10-18-25(23)29-26(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30(2)31(29)27(20)24;1-16-9-8-14-20-18-12-6-7-13-19(18)22-15-21(17-10-4-3-5-11-17)24(2)25(22)23(16)20;1-15(2)17-12-13-23(4)21(14-17)24-20-11-6-5-9-18(20)19-10-7-8-16(3)22(19)24;1-14-11-12-19(21(3)13-14)22-18-10-5-4-8-16(18)17-9-6-7-15(2)20(17)22/h3-19H,1-2H3;3-15H,1-2H3;5-15H,1-4H3;4-13H,1-3H3/q4*+1
InChIKeyZBPVMJCARTWSQB-UHFFFAOYSA-N
MW1325.76 g/mol
LogP21.02
Rot. Bonds6

About 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole

1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole (PubChem CID 157222647) has the molecular formula C94H84N8+4 and a molecular weight of 1325.76 g/mol. Its IUPAC name is 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole.

Molecular Properties

Compound Name1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
PubChem CID157222647
Molecular FormulaC94H84N8+4
Molecular Weight1325.76 g/mol
Exact Mass1324.68
IUPAC Name1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
SMILESCc1ccc(-n2c3ccccc3c3cccc(C)c32)[n+](C)c1.Cc1cccc2c3ccccc3c3c(-c4ccccc4)c(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3c3cc(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3n(-c3cc(C(C)C)cc[n+]3C)c12
InChIInChI=1S/C29H23N2.C23H19N2.C22H23N2.C20H19N2/c1-20-12-11-19-24-23-17-9-10-18-25(23)29-26(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30(2)31(29)27(20)24;1-16-9-8-14-20-18-12-6-7-13-19(18)22-15-21(17-10-4-3-5-11-17)24(2)25(22)23(16)20;1-15(2)17-12-13-23(4)21(14-17)24-20-11-6-5-9-18(20)19-10-7-8-16(3)22(19)24;1-14-11-12-19(21(3)13-14)22-18-10-5-4-8-16(18)17-9-6-7-15(2)20(17)22/h3-19H,1-2H3;3-15H,1-2H3;5-15H,1-4H3;4-13H,1-3H3/q4*+1
InChIKeyZBPVMJCARTWSQB-UHFFFAOYSA-N
XLogP21.02
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.76
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 49836649
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
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6-[4-Amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
CID 58515183
US10023570, Example 654
CID 124199750
US10023570, Example 470
CID 124200089
US10023570, Example 483
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N-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]-2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N-phenyl-6-[2-[4-(N-phenylanilino)-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]pyridin-4-amine;platinum(2+)
CID 59372125
2'-(1H-pyrazol-1-yl)-9-(4-(trifluoromethyl)pyridin-2-yl)-9H-2,9'-bicarbazole
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2-Methyl-1-[2-[2-[6-phenyl-2-(2-phenylphenyl)-3-pyridinyl]phenyl]phenyl]benzimidazole;3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-[3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-pyridinyl]pyridine
CID 91366751
12-[2-[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-methyl-4,9,16-triaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
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CID 129190374

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole?
The IUPAC name of 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole (CID 157222647) is 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole.
What is the SMILES notation for 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole?
The canonical SMILES for 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole is Cc1ccc(-n2c3ccccc3c3cccc(C)c32)[n+](C)c1.Cc1cccc2c3ccccc3c3c(-c4ccccc4)c(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3c3cc(-c4ccccc4)[n+](C)n3c12.Cc1cccc2c3ccccc3n(-c3cc(C(C)C)cc[n+]3C)c12.
What is the InChIKey of 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole?
The InChIKey is ZBPVMJCARTWSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2.C23H19N2.C22H23N2.C20H19N2/c1-20-12-11-19-24-23-17-9-10-18-25(23)29-26(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30(2)31(29)27(20)24;1-16-9-8-14-20-18-12-6-7-13-19(18)22-15-21(17-10-4-3-5-11-17)24(2)25(22)23(16)20;1-15(2)17-12-13-23(4)21(14-17)24-20-11-6-5-9-18(20)19-10-7-8-16(3)22(19)24;1-14-11-12-19(21(3)13-14)22-18-10-5-4-8-16(18)17-9-6-7-15(2)20(17)22/h3-19H,1-2H3;3-15H,1-2H3;5-15H,1-4H3;4-13H,1-3H3/q4*+1.
What are the key properties of 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole?
1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole has a molecular weight of 1325.76 g/mol, XLogP of 21.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;9-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylcarbazole;1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole is sourced from PubChem (CID 157222647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).