2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole

C45H34N2 — CID 58028975

IUPAC2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C45H34N2/c1-45(2,3)35-25-33-21-23-36-38(30-15-13-29(14-16-30)28-9-5-4-6-10-28)27-39(37-24-22-34(26-35)42(33)43(36)37)31-17-19-32(20-18-31)44-46-40-11-7-8-12-41(40)47-44/h4-27H,1-3H3,(H,46,47)
InChIKeyLEUQKTHDFLGQLT-UHFFFAOYSA-N
MW602.78 g/mol
LogP12.43
Rot. Bonds4

About 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole

2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole (PubChem CID 58028975) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
PubChem CID58028975
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C45H34N2/c1-45(2,3)35-25-33-21-23-36-38(30-15-13-29(14-16-30)28-9-5-4-6-10-28)27-39(37-24-22-34(26-35)42(33)43(36)37)31-17-19-32(20-18-31)44-46-40-11-7-8-12-41(40)47-44/h4-27H,1-3H3,(H,46,47)
InChIKeyLEUQKTHDFLGQLT-UHFFFAOYSA-N
XLogP12.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole (CID 58028975) is 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole?
The InChIKey is LEUQKTHDFLGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-45(2,3)35-25-33-21-23-36-38(30-15-13-29(14-16-30)28-9-5-4-6-10-28)27-39(37-24-22-34(26-35)42(33)43(36)37)31-17-19-32(20-18-31)44-46-40-11-7-8-12-41(40)47-44/h4-27H,1-3H3,(H,46,47).
What are the key properties of 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole?
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole has a molecular weight of 602.78 g/mol, XLogP of 12.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 58028975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).