1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole

C41H41N5 — CID 132578044

IUPAC1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole
SMILESCC(C)CCn1c(-c2cccc(-c3nc4cc(-c5ccccc5)ccc4n3CCC(C)C)n2)nc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C41H41N5/c1-28(2)22-24-45-38-20-18-32(30-12-7-5-8-13-30)26-36(38)43-40(45)34-16-11-17-35(42-34)41-44-37-27-33(31-14-9-6-10-15-31)19-21-39(37)46(41)25-23-29(3)4/h5-21,26-29H,22-25H2,1-4H3
InChIKeyWYEMDIWLTZKPJP-UHFFFAOYSA-N
MW603.81 g/mol
LogP10.54
Rot. Bonds10

About 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole

1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole (PubChem CID 132578044) has the molecular formula C41H41N5 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole
PubChem CID132578044
Molecular FormulaC41H41N5
Molecular Weight603.81 g/mol
Exact Mass603.34
IUPAC Name1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole
SMILESCC(C)CCn1c(-c2cccc(-c3nc4cc(-c5ccccc5)ccc4n3CCC(C)C)n2)nc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C41H41N5/c1-28(2)22-24-45-38-20-18-32(30-12-7-5-8-13-30)26-36(38)43-40(45)34-16-11-17-35(42-34)41-44-37-27-33(31-14-9-6-10-15-31)19-21-39(37)46(41)25-23-29(3)4/h5-21,26-29H,22-25H2,1-4H3
InChIKeyWYEMDIWLTZKPJP-UHFFFAOYSA-N
XLogP10.54
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole?
The IUPAC name of 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole (CID 132578044) is 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole.
What is the SMILES notation for 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole?
The canonical SMILES for 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole is CC(C)CCn1c(-c2cccc(-c3nc4cc(-c5ccccc5)ccc4n3CCC(C)C)n2)nc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole?
The InChIKey is WYEMDIWLTZKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5/c1-28(2)22-24-45-38-20-18-32(30-12-7-5-8-13-30)26-36(38)43-40(45)34-16-11-17-35(42-34)41-44-37-27-33(31-14-9-6-10-15-31)19-21-39(37)46(41)25-23-29(3)4/h5-21,26-29H,22-25H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole?
1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole has a molecular weight of 603.81 g/mol, XLogP of 10.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[6-[1-(3-methylbutyl)-5-phenylbenzimidazol-2-yl]-2-pyridinyl]-5-phenylbenzimidazole is sourced from PubChem (CID 132578044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).