23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold

C55H53AuN3 — CID 162771598

IUPAC23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
SMILESCC(C)c1cccc(C(C)C)c1-n1[cH+]n(-c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Au].c1ccc2c(c1)[n-]c1cc3c4ccccc4c4ccccc4c3cc12
InChIInChI=1S/C31H39N2.C24H14N.Au/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-9-17-15(7-1)16-8-2-4-10-18(16)21-14-24-22(13-20(17)21)19-11-5-6-12-23(19)25-24;/h9-23H,1-8H3;1-14H;/q+1;-1;
InChIKeyOYDBNYXKHLFKAX-UHFFFAOYSA-N
MW953.02 g/mol
LogP15.60
Rot. Bonds6

About 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold

23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold (PubChem CID 162771598) has the molecular formula C55H53AuN3 and a molecular weight of 953.02 g/mol. Its IUPAC name is 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold.

Molecular Properties

Compound Name23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
PubChem CID162771598
Molecular FormulaC55H53AuN3
Molecular Weight953.02 g/mol
Exact Mass952.39
IUPAC Name23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold
SMILESCC(C)c1cccc(C(C)C)c1-n1[cH+]n(-c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Au].c1ccc2c(c1)[n-]c1cc3c4ccccc4c4ccccc4c3cc12
InChIInChI=1S/C31H39N2.C24H14N.Au/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-9-17-15(7-1)16-8-2-4-10-18(16)21-14-24-22(13-20(17)21)19-11-5-6-12-23(19)25-24;/h9-23H,1-8H3;1-14H;/q+1;-1;
InChIKeyOYDBNYXKHLFKAX-UHFFFAOYSA-N
XLogP15.60
TPSA23.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold with MolForge

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Related Compounds

CID 163486206
CID 163486206
dicopper;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);3-carbazol-9-id-3-ylcarbazol-9-ide
CID 155762677
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
5-methylquinolino[2,3-b]acridin-12-ide-7,14-dithione;yttrium
CID 58732058
CID 167354059
CID 167354059
5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121247998
1-methyl-3-propan-2-ylindole
CID 10942942
4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121248042
copper;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-1,3-benzazaborol-1-ium-2-ide;carbazol-9-ide
CID 167354112
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040

Frequently Asked Questions

What is the IUPAC name of 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold?
The IUPAC name of 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold (CID 162771598) is 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold.
What is the SMILES notation for 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold?
The canonical SMILES for 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold is CC(C)c1cccc(C(C)C)c1-n1[cH+]n(-c2c(C(C)C)cccc2C(C)C)c2ccccc21.[Au].c1ccc2c(c1)[n-]c1cc3c4ccccc4c4ccccc4c3cc12.
What is the InChIKey of 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold?
The InChIKey is OYDBNYXKHLFKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2.C24H14N.Au/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;1-3-9-17-15(7-1)16-8-2-4-10-18(16)21-14-24-22(13-20(17)21)19-11-5-6-12-23(19)25-24;/h9-23H,1-8H3;1-14H;/q+1;-1;.
What are the key properties of 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold?
23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold has a molecular weight of 953.02 g/mol, XLogP of 15.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-azanidahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-ylium;gold is sourced from PubChem (CID 162771598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).