1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole

C47H36N2 — CID 143828933

IUPAC1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole
SMILESCCC1(CC)c2cc(-c3ccc(-n4c(C)nc5ccccc54)cc3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C47H36N2/c1-4-47(5-2)41-27-34(30-15-21-36(22-16-30)49-29(3)48-43-11-6-7-12-44(43)49)19-24-38(41)39-25-20-35(28-42(39)47)37-23-17-33-14-13-31-9-8-10-32-18-26-40(37)46(33)45(31)32/h6-28H,4-5H2,1-3H3
InChIKeyJLTHDYLIEYMAOG-UHFFFAOYSA-N
MW628.82 g/mol
LogP12.65
Rot. Bonds5

About 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole

1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole (PubChem CID 143828933) has the molecular formula C47H36N2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole
PubChem CID143828933
Molecular FormulaC47H36N2
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole
SMILESCCC1(CC)c2cc(-c3ccc(-n4c(C)nc5ccccc54)cc3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C47H36N2/c1-4-47(5-2)41-27-34(30-15-21-36(22-16-30)49-29(3)48-43-11-6-7-12-44(43)49)19-24-38(41)39-25-20-35(28-42(39)47)37-23-17-33-14-13-31-9-8-10-32-18-26-40(37)46(33)45(31)32/h6-28H,4-5H2,1-3H3
InChIKeyJLTHDYLIEYMAOG-UHFFFAOYSA-N
XLogP12.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(9,9-diphenyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole
CID 143828943
1-[4-(9,9-diethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828917
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-methylbenzimidazole
CID 143828980
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
CID 123355674
2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole
CID 58106405
2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 167411349
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole?
The IUPAC name of 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole (CID 143828933) is 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole is CCC1(CC)c2cc(-c3ccc(-n4c(C)nc5ccccc54)cc3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole?
The InChIKey is JLTHDYLIEYMAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2/c1-4-47(5-2)41-27-34(30-15-21-36(22-16-30)49-29(3)48-43-11-6-7-12-44(43)49)19-24-38(41)39-25-20-35(28-42(39)47)37-23-17-33-14-13-31-9-8-10-32-18-26-40(37)46(33)45(31)32/h6-28H,4-5H2,1-3H3.
What are the key properties of 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole?
1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole has a molecular weight of 628.82 g/mol, XLogP of 12.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 143828933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).