2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole

C45H30N2S — CID 118503748

IUPAC2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc23)cc1
InChIInChI=1S/C45H30N2S/c1-2-42-46-39-17-9-10-18-40(39)47(42)31-23-19-29(20-24-31)43-34-13-5-7-15-36(34)44(37-16-8-6-14-35(37)43)30-22-25-33-38-26-21-28-11-3-4-12-32(28)45(38)48-41(33)27-30/h3-27H,2H2,1H3
InChIKeyWIMAYQALOUTHPE-UHFFFAOYSA-N
MW630.82 g/mol
LogP12.75
Rot. Bonds4

About 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole

2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 118503748) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole
PubChem CID118503748
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC Name2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc23)cc1
InChIInChI=1S/C45H30N2S/c1-2-42-46-39-17-9-10-18-40(39)47(42)31-23-19-29(20-24-31)43-34-13-5-7-15-36(34)44(37-16-8-6-14-35(37)43)30-22-25-33-38-26-21-28-11-3-4-12-32(28)45(38)48-41(33)27-30/h3-27H,2H2,1H3
InChIKeyWIMAYQALOUTHPE-UHFFFAOYSA-N
XLogP12.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
1-[4-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 118503706
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
2-ethyl-1-[4-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236015
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-9-yl]-5-phenylphenanthridin-6-one
CID 134576259
CID 174118971
CID 174118971

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole (CID 118503748) is 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc23)cc1.
What is the InChIKey of 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is WIMAYQALOUTHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-2-42-46-39-17-9-10-18-40(39)47(42)31-23-19-29(20-24-31)43-34-13-5-7-15-36(34)44(37-16-8-6-14-35(37)43)30-22-25-33-38-26-21-28-11-3-4-12-32(28)45(38)48-41(33)27-30/h3-27H,2H2,1H3.
What are the key properties of 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole?
2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 630.82 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(10-naphtho[1,2-b][1]benzothiol-9-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 118503748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).