1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold

C46H48AuN6-2 — CID 153288659

IUPAC1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)c2ncccc21.[Au].c1ccc2c(-c3nc4ccccc4[n-]3)nccc2c1
InChIInChI=1S/C30H38N3.C16H10N3.Au/c1-19(2)23-12-9-13-24(20(3)4)28(23)32-18-33(30-27(32)16-11-17-31-30)29-25(21(5)6)14-10-15-26(29)22(7)8;1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;/h9-22H,1-8H3;1-10H;/q2*-1;
InChIKeyKUGFGGZAAJSMOG-UHFFFAOYSA-N
MW881.90 g/mol
LogP12.39
Rot. Bonds7

About 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold

1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold (PubChem CID 153288659) has the molecular formula C46H48AuN6-2 and a molecular weight of 881.90 g/mol. Its IUPAC name is 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold.

Molecular Properties

Compound Name1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold
PubChem CID153288659
Molecular FormulaC46H48AuN6-2
Molecular Weight881.90 g/mol
Exact Mass881.36
IUPAC Name1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)c2ncccc21.[Au].c1ccc2c(-c3nc4ccccc4[n-]3)nccc2c1
InChIInChI=1S/C30H38N3.C16H10N3.Au/c1-19(2)23-12-9-13-24(20(3)4)28(23)32-18-33(30-27(32)16-11-17-31-30)29-25(21(5)6)14-10-15-26(29)22(7)8;1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;/h9-22H,1-8H3;1-10H;/q2*-1;
InChIKeyKUGFGGZAAJSMOG-UHFFFAOYSA-N
XLogP12.39
TPSA59.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.90
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ide);1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;gold;bis(2-isoquinolin-1-ylbenzo[e]benzimidazol-3-ide);tris(2-pyrazin-2-ylbenzimidazol-1-ide)
CID 158715237
copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;2-pyridin-2-ylbenzo[e]benzimidazol-3-ide
CID 153288674
N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline
CID 70654675
sodium;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ide);carbazol-9-ide;chlorogold;9H-fluorene;gold;2-methylpropan-2-olate
CID 162273315
CID 158967293
CID 158967293
1-methyl-3-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-2-id-3-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-ide;platinum(4+);pyrido[3,4-b]indol-9-ide
CID 155650562
copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;9,9-dimethyl-2-pyrazin-2-ylindeno[1,2-f]benzimidazol-1-ide
CID 153288650
1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline
CID 140593618
[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-(3-isoquinolin-1-ylphenyl)-phenylsilane
CID 158714839
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021034
2-tert-butyl-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridine
CID 171439146
CID 160608048
CID 160608048

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold?
The IUPAC name of 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold (CID 153288659) is 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold.
What is the SMILES notation for 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold?
The canonical SMILES for 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold is CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)c2ncccc21.[Au].c1ccc2c(-c3nc4ccccc4[n-]3)nccc2c1.
What is the InChIKey of 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold?
The InChIKey is KUGFGGZAAJSMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3.C16H10N3.Au/c1-19(2)23-12-9-13-24(20(3)4)28(23)32-18-33(30-27(32)16-11-17-31-30)29-25(21(5)6)14-10-15-26(29)22(7)8;1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;/h9-22H,1-8H3;1-10H;/q2*-1;.
What are the key properties of 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold?
1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold has a molecular weight of 881.90 g/mol, XLogP of 12.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-id-2-yl)isoquinoline;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-b]pyridin-2-ide;gold is sourced from PubChem (CID 153288659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).