N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide

C38H26Cl2N6O2 — CID 135429951

IUPACN-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide
SMILESO=C(N/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C38H26Cl2N6O2/c39-27-15-17-29-31(21-27)43-35(41-29)33(45-37(47)25-7-3-1-4-8-25)19-23-11-13-24(14-12-23)20-34(46-38(48)26-9-5-2-6-10-26)36-42-30-18-16-28(40)22-32(30)44-36/h1-22H,(H,41,43)(H,42,44)(H,45,47)(H,46,48)/b33-19-,34-20+
InChIKeyLFNDAGSBDJYDPC-SMVCDFMASA-N
MW669.57 g/mol
LogP8.60
Rot. Bonds8

About N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide

N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide (PubChem CID 135429951) has the molecular formula C38H26Cl2N6O2 and a molecular weight of 669.57 g/mol. Its IUPAC name is N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide
PubChem CID135429951
Molecular FormulaC38H26Cl2N6O2
Molecular Weight669.57 g/mol
Exact Mass668.15
IUPAC NameN-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide
SMILESO=C(N/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C38H26Cl2N6O2/c39-27-15-17-29-31(21-27)43-35(41-29)33(45-37(47)25-7-3-1-4-8-25)19-23-11-13-24(14-12-23)20-34(46-38(48)26-9-5-2-6-10-26)36-42-30-18-16-28(40)22-32(30)44-36/h1-22H,(H,41,43)(H,42,44)(H,45,47)(H,46,48)/b33-19-,34-20+
InChIKeyLFNDAGSBDJYDPC-SMVCDFMASA-N
XLogP8.60
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.57
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide?
The IUPAC name of N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide (CID 135429951) is N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide.
What is the SMILES notation for N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide?
The canonical SMILES for N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide is O=C(N/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide?
The InChIKey is LFNDAGSBDJYDPC-SMVCDFMASA-N. The full InChI is InChI=1S/C38H26Cl2N6O2/c39-27-15-17-29-31(21-27)43-35(41-29)33(45-37(47)25-7-3-1-4-8-25)19-23-11-13-24(14-12-23)20-34(46-38(48)26-9-5-2-6-10-26)36-42-30-18-16-28(40)22-32(30)44-36/h1-22H,(H,41,43)(H,42,44)(H,45,47)(H,46,48)/b33-19-,34-20+.
What are the key properties of N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide?
N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide has a molecular weight of 669.57 g/mol, XLogP of 8.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[4-[(Z)-2-benzamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(5-chloro-1H-benzimidazol-2-yl)ethenyl]benzamide is sourced from PubChem (CID 135429951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).