1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium

C41H39N2O+ — CID 166051589

IUPAC1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cccc12
InChIInChI=1S/C41H39N2O/c1-26-23-32-30-16-12-15-29(27-19-20-33-34(24-27)41(4,5)22-21-40(33,2)3)38(30)44-37(32)25-31(26)39-42(6)35-17-10-11-18-36(35)43(39)28-13-8-7-9-14-28/h7-20,23-25H,21-22H2,1-6H3/q+1
InChIKeyMTHRTQIBACIRGL-UHFFFAOYSA-N
MW575.78 g/mol
LogP10.35
Rot. Bonds3

About 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium

1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium (PubChem CID 166051589) has the molecular formula C41H39N2O+ and a molecular weight of 575.78 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium
PubChem CID166051589
Molecular FormulaC41H39N2O+
Molecular Weight575.78 g/mol
Exact Mass575.31
IUPAC Name1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cccc12
InChIInChI=1S/C41H39N2O/c1-26-23-32-30-16-12-15-29(27-19-20-33-34(24-27)41(4,5)22-21-40(33,2)3)38(30)44-37(32)25-31(26)39-42(6)35-17-10-11-18-36(35)43(39)28-13-8-7-9-14-28/h7-20,23-25H,21-22H2,1-6H3/q+1
InChIKeyMTHRTQIBACIRGL-UHFFFAOYSA-N
XLogP10.35
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenyl]carbazole
CID 170277828
4-[4-(4-chlorophenyl)phenyl]-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran
CID 167269492
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
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464940
N-(4-dibenzofuran-4-ylphenyl)-N-(2-phenylphenyl)-9-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbazol-2-amine
CID 170277225
8-dibenzofuran-4-yl-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 118020112
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
3-dibenzofuran-4-yl-9-[4-(2,3,6,7-tetramethyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 90180761
[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-diphenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)silane
CID 177285307
3-dibenzofuran-4-yl-9-(3-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 121449361

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium (CID 166051589) is 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3)c3ccccc3[n+]1C)oc1c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cccc12.
What is the InChIKey of 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium?
The InChIKey is MTHRTQIBACIRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N2O/c1-26-23-32-30-16-12-15-29(27-19-20-33-34(24-27)41(4,5)22-21-40(33,2)3)38(30)44-37(32)25-31(26)39-42(6)35-17-10-11-18-36(35)43(39)28-13-8-7-9-14-28/h7-20,23-25H,21-22H2,1-6H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium?
1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium has a molecular weight of 575.78 g/mol, XLogP of 10.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 166051589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).