2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole

C35H36N4O2 — CID 56656112

IUPAC2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C35H36N4O2/c1(2-4-10-24-40-28-20-16-26(17-21-28)34-36-30-12-6-7-13-31(30)37-34)3-5-11-25-41-29-22-18-27(19-23-29)35-38-32-14-8-9-15-33(32)39-35/h6-9,12-23H,1-5,10-11,24-25H2,(H,36,37)(H,38,39)
InChIKeyRTMKRSUKWZTVEI-UHFFFAOYSA-N
MW544.70 g/mol
LogP8.96
Rot. Bonds14

About 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole

2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole (PubChem CID 56656112) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
PubChem CID56656112
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC Name2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C35H36N4O2/c1(2-4-10-24-40-28-20-16-26(17-21-28)34-36-30-12-6-7-13-31(30)37-34)3-5-11-25-41-29-22-18-27(19-23-29)35-38-32-14-8-9-15-33(32)39-35/h6-9,12-23H,1-5,10-11,24-25H2,(H,36,37)(H,38,39)
InChIKeyRTMKRSUKWZTVEI-UHFFFAOYSA-N
XLogP8.96
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole (CID 56656112) is 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The InChIKey is RTMKRSUKWZTVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1(2-4-10-24-40-28-20-16-26(17-21-28)34-36-30-12-6-7-13-31(30)37-34)3-5-11-25-41-29-22-18-27(19-23-29)35-38-32-14-8-9-15-33(32)39-35/h6-9,12-23H,1-5,10-11,24-25H2,(H,36,37)(H,38,39).
What are the key properties of 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole has a molecular weight of 544.70 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 56656112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).