1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium

C45H39N2O2+ — CID 169322340

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3oc4c(-c5ccccc5)cccc4c3c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H39N2O2/c1-26(2)34-25-38-41(33-19-14-18-30(43(33)49-38)29-15-8-7-9-16-29)39(27(3)4)42(34)47-36-21-12-11-20-35(36)46(6)45(47)40-28(5)23-24-32-31-17-10-13-22-37(31)48-44(32)40/h7-27H,1-6H3/q+1
InChIKeyAZSNQVCTZDCKIX-UHFFFAOYSA-N
MW639.82 g/mol
LogP12.14
Rot. Bonds5

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium (PubChem CID 169322340) has the molecular formula C45H39N2O2+ and a molecular weight of 639.82 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
PubChem CID169322340
Molecular FormulaC45H39N2O2+
Molecular Weight639.82 g/mol
Exact Mass639.30
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3oc4c(-c5ccccc5)cccc4c3c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H39N2O2/c1-26(2)34-25-38-41(33-19-14-18-30(43(33)49-38)29-15-8-7-9-16-29)39(27(3)4)42(34)47-36-21-12-11-20-35(36)46(6)45(47)40-28(5)23-24-32-31-17-10-13-22-37(31)48-44(32)40/h7-27H,1-6H3/q+1
InChIKeyAZSNQVCTZDCKIX-UHFFFAOYSA-N
XLogP12.14
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322370
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
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-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167387883
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-[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-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 176823151
1-methyl-2-(3,3,6,6,20-pentamethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),8,10,12,14,16(24),17(22),18,20-decaen-21-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822532

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium (CID 169322340) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3oc4c(-c5ccccc5)cccc4c3c2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium?
The InChIKey is AZSNQVCTZDCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N2O2/c1-26(2)34-25-38-41(33-19-14-18-30(43(33)49-38)29-15-8-7-9-16-29)39(27(3)4)42(34)47-36-21-12-11-20-35(36)46(6)45(47)40-28(5)23-24-32-31-17-10-13-22-37(31)48-44(32)40/h7-27H,1-6H3/q+1.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium has a molecular weight of 639.82 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium is sourced from PubChem (CID 169322340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).