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

C37H37N4+ — CID 159409771

IUPAC8-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
SMILESCc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(c3ccccc13)Cc1nccn1-2
InChIInChI=1S/C37H37N4/c1-23(2)30-20-27(26-12-8-7-9-13-26)21-31(24(3)4)35(30)41-19-18-39(6)37(41)34-25(5)28-14-10-11-15-29(28)32-22-33-38-16-17-40(33)36(32)34/h7-21,23-24H,22H2,1-6H3/q+1
InChIKeyYJERJNLVWXFNAH-UHFFFAOYSA-N
MW537.73 g/mol
LogP8.43
Rot. Bonds5

About 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

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 (PubChem CID 159409771) 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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene.

Molecular Properties

Compound Name8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
PubChem CID159409771
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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
SMILESCc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(c3ccccc13)Cc1nccn1-2
InChIInChI=1S/C37H37N4/c1-23(2)30-20-27(26-12-8-7-9-13-26)21-31(24(3)4)35(30)41-19-18-39(6)37(41)34-25(5)28-14-10-11-15-29(28)32-22-33-38-16-17-40(33)36(32)34/h7-21,23-24H,22H2,1-6H3/q+1
InChIKeyYJERJNLVWXFNAH-UHFFFAOYSA-N
XLogP8.43
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 ≤ 58.43
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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-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]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 159719171
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
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
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methyl-4H-imidazo[1,2-a]indole
CID 160912710
1-[2,6-di(propan-2-yl)-4-triphenylen-2-ylphenyl]-2-phenylimidazole
CID 140866253
9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 158187633
2-(4-fluorophenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;propane
CID 144541473
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(15-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazole
CID 171051613
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(17-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl)imidazole
CID 171051628

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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene (CID 159409771) is 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.
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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene is Cc1c(-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2c(c3ccccc13)Cc1nccn1-2.
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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene?
The InChIKey is YJERJNLVWXFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N4/c1-23(2)30-20-27(26-12-8-7-9-13-26)21-31(24(3)4)35(30)41-19-18-39(6)37(41)34-25(5)28-14-10-11-15-29(28)32-22-33-38-16-17-40(33)36(32)34/h7-21,23-24H,22H2,1-6H3/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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene?
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 has a molecular weight of 537.73 g/mol, XLogP of 8.43, 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]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 159409771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).