8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene

C37H37N4+ — CID 159719171

IUPAC8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
SMILESCc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(nc3n2C=CC3)c2ccccc12
InChIInChI=1S/C37H37N4/c1-23(2)30-21-27(26-13-8-7-9-14-26)22-31(24(3)4)35(30)41-20-19-39(6)37(41)33-25(5)28-15-10-11-16-29(28)34-36(33)40-18-12-17-32(40)38-34/h7-16,18-24H,17H2,1-6H3/q+1
InChIKeyLPLVHPMJUTWTKL-UHFFFAOYSA-N
MW537.73 g/mol
LogP8.72
Rot. Bonds5

About 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene (PubChem CID 159719171) has the molecular formula C37H37N4+ and a molecular weight of 537.73 g/mol. Its IUPAC name is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene.

Molecular Properties

Compound Name8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
PubChem CID159719171
Molecular FormulaC37H37N4+
Molecular Weight537.73 g/mol
Exact Mass537.30
IUPAC Name8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
SMILESCc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(nc3n2C=CC3)c2ccccc12
InChIInChI=1S/C37H37N4/c1-23(2)30-21-27(26-13-8-7-9-14-26)22-31(24(3)4)35(30)41-20-19-39(6)37(41)33-25(5)28-15-10-11-16-29(28)34-36(33)40-18-12-17-32(40)38-34/h7-16,18-24H,17H2,1-6H3/q+1
InChIKeyLPLVHPMJUTWTKL-UHFFFAOYSA-N
XLogP8.72
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene with MolForge

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Related Compounds

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159409771
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
2-[4-[3,5-bis(2-deuteriopropan-2-yl)-4-[3-methyl-2-(3-methyldibenzofuran-4-yl)imidazol-3-ium-1-yl]phenyl]phenyl]-4,6-bis(trideuteriomethyl)-1,3,5-triazine
CID 167387905
8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
CID 158745457
8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159137920
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
CID 164740248
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
2-dibenzofuran-4-yl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyrazine
CID 164825026

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The IUPAC name of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene (CID 159719171) is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene.
What is the SMILES notation for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The canonical SMILES for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene is Cc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(nc3n2C=CC3)c2ccccc12.
What is the InChIKey of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The InChIKey is LPLVHPMJUTWTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N4/c1-23(2)30-21-27(26-13-8-7-9-14-26)22-31(24(3)4)35(30)41-20-19-39(6)37(41)33-25(5)28-15-10-11-16-29(28)34-36(33)40-18-12-17-32(40)38-34/h7-16,18-24H,17H2,1-6H3/q+1.
What are the key properties of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene has a molecular weight of 537.73 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene is sourced from PubChem (CID 159719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).