1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol

C54H53AuN3O+ — CID 168810985

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccncc21.Oc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Au+]
InChIInChI=1S/C30H37N3.C24H16O.Au/c1-19(2)23-11-9-12-24(20(3)4)29(23)32-18-33(28-17-31-16-15-27(28)32)30-25(21(5)6)13-10-14-26(30)22(7)8;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;/h9-17,19-22H,1-8H3;1-15,25H;/q;;+1/b;19-17-,20-18-,23-21-,24-22-;
InChIKeyIXEFSWKNWWPSGY-FLEJDQHBSA-N
MW957.00 g/mol
LogP13.97
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol (PubChem CID 168810985) has the molecular formula C54H53AuN3O+ and a molecular weight of 957.00 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol
PubChem CID168810985
Molecular FormulaC54H53AuN3O+
Molecular Weight957.00 g/mol
Exact Mass956.38
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccncc21.Oc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Au+]
InChIInChI=1S/C30H37N3.C24H16O.Au/c1-19(2)23-11-9-12-24(20(3)4)29(23)32-18-33(28-17-31-16-15-27(28)32)30-25(21(5)6)13-10-14-26(30)22(7)8;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;/h9-17,19-22H,1-8H3;1-15,25H;/q;;+1/b;19-17-,20-18-,23-21-,24-22-;
InChIKeyIXEFSWKNWWPSGY-FLEJDQHBSA-N
XLogP13.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.00
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
CID 167354253
10-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 163537733
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
CID 176643673
3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide
CID 171599917
benzimidazolo[1,2-a]benzimidazol-6-ide;[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-6-yl]-triphenylsilane;gold
CID 169045486
CID 163486206
CID 163486206
1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate
CID 139168852
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
acetic acid;biphenylen-2-ol
CID 71351696
1,2-di(propan-2-yl)benzene;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
CID 161335876
4-(3-fluorophenyl)-3-propan-2-ylpyridine
CID 135209944

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol (CID 168810985) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccncc21.Oc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Au+].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol?
The InChIKey is IXEFSWKNWWPSGY-FLEJDQHBSA-N. The full InChI is InChI=1S/C30H37N3.C24H16O.Au/c1-19(2)23-11-9-12-24(20(3)4)29(23)32-18-33(28-17-31-16-15-27(28)32)30-25(21(5)6)13-10-14-26(30)22(7)8;25-16-13-14-23-21-11-4-3-9-19(21)17-7-1-2-8-18(17)20-10-5-6-12-22(20)24(23)15-16;/h9-17,19-22H,1-8H3;1-15,25H;/q;;+1/b;19-17-,20-18-,23-21-,24-22-;.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol has a molecular weight of 957.00 g/mol, XLogP of 13.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol is sourced from PubChem (CID 168810985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).