2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole

C43H52N2 — CID 141297702

IUPAC2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc4ccccc4n3-c3ccc(C)cc3)c21
InChIInChI=1S/C43H52N2/c1-4-6-8-10-12-18-31-43(32-19-13-11-9-7-5-2)38-24-15-14-21-35(38)36-22-20-23-37(41(36)43)42-44-39-25-16-17-26-40(39)45(42)34-29-27-33(3)28-30-34/h14-17,20-30H,4-13,18-19,31-32H2,1-3H3
InChIKeyHEPVITZOJNPPAK-UHFFFAOYSA-N
MW596.90 g/mol
LogP12.77
Rot. Bonds16

About 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole

2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole (PubChem CID 141297702) has the molecular formula C43H52N2 and a molecular weight of 596.90 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole
PubChem CID141297702
Molecular FormulaC43H52N2
Molecular Weight596.90 g/mol
Exact Mass596.41
IUPAC Name2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc4ccccc4n3-c3ccc(C)cc3)c21
InChIInChI=1S/C43H52N2/c1-4-6-8-10-12-18-31-43(32-19-13-11-9-7-5-2)38-24-15-14-21-35(38)36-22-20-23-37(41(36)43)42-44-39-25-16-17-26-40(39)45(42)34-29-27-33(3)28-30-34/h14-17,20-30H,4-13,18-19,31-32H2,1-3H3
InChIKeyHEPVITZOJNPPAK-UHFFFAOYSA-N
XLogP12.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole
CID 118345747
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(2,5-diphenylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine;2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene;2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1-phenylbenzimidazole;2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluoren-2-yl]pyrimidin-2-yl]-1-phenylbenzimidazole
CID 159090488
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
CID 141065841
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole
CID 66805078
1-[4-(9,9-diethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828917

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole?
The IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole (CID 141297702) is 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole.
What is the SMILES notation for 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole?
The canonical SMILES for 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3nc4ccccc4n3-c3ccc(C)cc3)c21.
What is the InChIKey of 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole?
The InChIKey is HEPVITZOJNPPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2/c1-4-6-8-10-12-18-31-43(32-19-13-11-9-7-5-2)38-24-15-14-21-35(38)36-22-20-23-37(41(36)43)42-44-39-25-16-17-26-40(39)45(42)34-29-27-33(3)28-30-34/h14-17,20-30H,4-13,18-19,31-32H2,1-3H3.
What are the key properties of 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole?
2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole has a molecular weight of 596.90 g/mol, XLogP of 12.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole is sourced from PubChem (CID 141297702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).