1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole

C60H42N2 — CID 167412667

IUPAC1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
SMILESCCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5cc(-c6ccc7c(ccc8cccc(-c9cccc%10ccc%11cccc(C)c%11c9%10)c87)c6)ccc5c4)cc3)ccc21
InChIInChI=1S/C60H42N2/c1-3-62-56-33-31-50(37-55(56)61-60(62)44-11-5-4-6-12-44)40-20-18-39(19-21-40)45-25-26-47-35-48(28-27-46(47)34-45)49-30-32-52-51(36-49)29-24-42-14-8-16-53(58(42)52)54-17-9-15-43-23-22-41-13-7-10-38(2)57(41)59(43)54/h4-37H,3H2,1-2H3
InChIKeyXWIHRVAJXQWRSB-UHFFFAOYSA-N
MW791.01 g/mol
LogP16.47
Rot. Bonds6

About 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole

1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 167412667) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
PubChem CID167412667
Molecular FormulaC60H42N2
Molecular Weight791.01 g/mol
Exact Mass790.33
IUPAC Name1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
SMILESCCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5cc(-c6ccc7c(ccc8cccc(-c9cccc%10ccc%11cccc(C)c%11c9%10)c87)c6)ccc5c4)cc3)ccc21
InChIInChI=1S/C60H42N2/c1-3-62-56-33-31-50(37-55(56)61-60(62)44-11-5-4-6-12-44)40-20-18-39(19-21-40)45-25-26-47-35-48(28-27-46(47)34-45)49-30-32-52-51(36-49)29-24-42-14-8-16-53(58(42)52)54-17-9-15-43-23-22-41-13-7-10-38(2)57(41)59(43)54/h4-37H,3H2,1-2H3
InChIKeyXWIHRVAJXQWRSB-UHFFFAOYSA-N
XLogP16.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 516.47
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-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-2-phenylbenzimidazole
CID 167412810
1-ethyl-2-phenyl-5-[4-[10-[2-(4-phenylphenyl)phenyl]-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]anthracen-2-yl]phenyl]benzimidazole
CID 58389750
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-ethyl-2-phenylbenzimidazole
CID 58953640
1-ethyl-5-[6-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-3-pyridinyl]-2-phenylbenzimidazole
CID 167410604
2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 167411349
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412155
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
1-ethyl-2-methyl-5-phenylbenzimidazole
CID 746920
2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167411426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole (CID 167412667) is 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole is CCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc5cc(-c6ccc7c(ccc8cccc(-c9cccc%10ccc%11cccc(C)c%11c9%10)c87)c6)ccc5c4)cc3)ccc21.
What is the InChIKey of 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole?
The InChIKey is XWIHRVAJXQWRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-3-62-56-33-31-50(37-55(56)61-60(62)44-11-5-4-6-12-44)40-20-18-39(19-21-40)45-25-26-47-35-48(28-27-46(47)34-45)49-30-32-52-51(36-49)29-24-42-14-8-16-53(58(42)52)54-17-9-15-43-23-22-41-13-7-10-38(2)57(41)59(43)54/h4-37H,3H2,1-2H3.
What are the key properties of 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole?
1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 791.01 g/mol, XLogP of 16.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 167412667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).