1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

C50H49N2O+ — CID 167387934

IUPAC1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
SMILES[2H]C1(c2ccc(C3=CC=C(c4ccc(-n5c(-c6c(C)ccc7c6oc6ccccc67)[n+](C)c6ccccc65)c(C(C)(C)C)c4)C=CC3)cc2)CCCCC1
InChIInChI=1S/C50H49N2O/c1-33-22-30-41-40-18-9-12-21-46(40)53-48(41)47(33)49-51(5)44-19-10-11-20-45(44)52(49)43-31-29-39(32-42(43)50(2,3)4)36-17-13-16-35(23-24-36)38-27-25-37(26-28-38)34-14-7-6-8-15-34/h9-13,17-32,34H,6-8,14-16H2,1-5H3/q+1/i34D
InChIKeyHOAGTJLEQLTTMP-RCCCNTGFSA-N
MW694.96 g/mol
LogP13.10
Rot. Bonds5

About 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (PubChem CID 167387934) has the molecular formula C50H49N2O+ and a molecular weight of 694.96 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
PubChem CID167387934
Molecular FormulaC50H49N2O+
Molecular Weight694.96 g/mol
Exact Mass694.39
IUPAC Name1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
SMILES[2H]C1(c2ccc(C3=CC=C(c4ccc(-n5c(-c6c(C)ccc7c6oc6ccccc67)[n+](C)c6ccccc65)c(C(C)(C)C)c4)C=CC3)cc2)CCCCC1
InChIInChI=1S/C50H49N2O/c1-33-22-30-41-40-18-9-12-21-46(40)53-48(41)47(33)49-51(5)44-19-10-11-20-45(44)52(49)43-31-29-39(32-42(43)50(2,3)4)36-17-13-16-35(23-24-36)38-27-25-37(26-28-38)34-14-7-6-8-15-34/h9-13,17-32,34H,6-8,14-16H2,1-5H3/q+1/i34D
InChIKeyHOAGTJLEQLTTMP-RCCCNTGFSA-N
XLogP13.10
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium with MolForge

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Related Compounds

1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167387883
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166564040
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The IUPAC name of 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (CID 167387934) is 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.
What is the SMILES notation for 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The canonical SMILES for 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is [2H]C1(c2ccc(C3=CC=C(c4ccc(-n5c(-c6c(C)ccc7c6oc6ccccc67)[n+](C)c6ccccc65)c(C(C)(C)C)c4)C=CC3)cc2)CCCCC1.
What is the InChIKey of 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The InChIKey is HOAGTJLEQLTTMP-RCCCNTGFSA-N. The full InChI is InChI=1S/C50H49N2O/c1-33-22-30-41-40-18-9-12-21-46(40)53-48(41)47(33)49-51(5)44-19-10-11-20-45(44)52(49)43-31-29-39(32-42(43)50(2,3)4)36-17-13-16-35(23-24-36)38-27-25-37(26-28-38)34-14-7-6-8-15-34/h9-13,17-32,34H,6-8,14-16H2,1-5H3/q+1/i34D.
What are the key properties of 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium has a molecular weight of 694.96 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[4-[4-(1-deuteriocyclohexyl)phenyl]cyclohepta-1,3,6-trien-1-yl]phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is sourced from PubChem (CID 167387934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).