2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole

C45H30N6 — CID 66628290

IUPAC2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole
SMILESc1ccc(-c2cccc3[nH]c(-c4cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)c4)nc23)cc1
InChIInChI=1S/C45H30N6/c1-4-13-28(14-5-1)34-19-10-22-37-40(34)49-43(46-37)31-25-32(44-47-38-23-11-20-35(41(38)50-44)29-15-6-2-7-16-29)27-33(26-31)45-48-39-24-12-21-36(42(39)51-45)30-17-8-3-9-18-30/h1-27H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyDIOURSRLPLXSNY-UHFFFAOYSA-N
MW654.78 g/mol
LogP11.32
Rot. Bonds6

About 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole

2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole (PubChem CID 66628290) has the molecular formula C45H30N6 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole
PubChem CID66628290
Molecular FormulaC45H30N6
Molecular Weight654.78 g/mol
Exact Mass654.25
IUPAC Name2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole
SMILESc1ccc(-c2cccc3[nH]c(-c4cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)c4)nc23)cc1
InChIInChI=1S/C45H30N6/c1-4-13-28(14-5-1)34-19-10-22-37-40(34)49-43(46-37)31-25-32(44-47-38-23-11-20-35(41(38)50-44)29-15-6-2-7-16-29)27-33(26-31)45-48-39-24-12-21-36(42(39)51-45)30-17-8-3-9-18-30/h1-27H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyDIOURSRLPLXSNY-UHFFFAOYSA-N
XLogP11.32
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 511.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole?
The IUPAC name of 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole (CID 66628290) is 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole.
What is the SMILES notation for 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole?
The canonical SMILES for 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole is c1ccc(-c2cccc3[nH]c(-c4cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)cc(-c5nc6c(-c7ccccc7)cccc6[nH]5)c4)nc23)cc1.
What is the InChIKey of 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole?
The InChIKey is DIOURSRLPLXSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6/c1-4-13-28(14-5-1)34-19-10-22-37-40(34)49-43(46-37)31-25-32(44-47-38-23-11-20-35(41(38)50-44)29-15-6-2-7-16-29)27-33(26-31)45-48-39-24-12-21-36(42(39)51-45)30-17-8-3-9-18-30/h1-27H,(H,46,49)(H,47,50)(H,48,51).
What are the key properties of 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole?
2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole has a molecular weight of 654.78 g/mol, XLogP of 11.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole is sourced from PubChem (CID 66628290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).