N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline

C38H32N10O2 — CID 125115562

IUPACN-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline
SMILES[H]/N=C1\O[C@@H](c2ccc([C@H]3OC(=N\[H])/C(=N/Nc4ccccc4)C\3=N\Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1
InChIInChI=1S/C38H32N10O2/c39-37-33(47-43-29-17-9-3-10-18-29)31(45-41-27-13-5-1-6-14-27)35(49-37)25-21-23-26(24-22-25)36-32(46-42-28-15-7-2-8-16-28)34(38(40)50-36)48-44-30-19-11-4-12-20-30/h1-24,35-36,39-44H/b39-37-,40-38-,45-31-,46-32+,47-33-,48-34+/t35-,36+/m0/s1
InChIKeyHCBZHEUGOSKSSC-UCJHWRACSA-N
MW660.74 g/mol
LogP7.66
Rot. Bonds10

About N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline

N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline (PubChem CID 125115562) has the molecular formula C38H32N10O2 and a molecular weight of 660.74 g/mol. Its IUPAC name is N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline
PubChem CID125115562
Molecular FormulaC38H32N10O2
Molecular Weight660.74 g/mol
Exact Mass660.27
IUPAC NameN-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline
SMILES[H]/N=C1\O[C@@H](c2ccc([C@H]3OC(=N\[H])/C(=N/Nc4ccccc4)C\3=N\Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1
InChIInChI=1S/C38H32N10O2/c39-37-33(47-43-29-17-9-3-10-18-29)31(45-41-27-13-5-1-6-14-27)35(49-37)25-21-23-26(24-22-25)36-32(46-42-28-15-7-2-8-16-28)34(38(40)50-36)48-44-30-19-11-4-12-20-30/h1-24,35-36,39-44H/b39-37-,40-38-,45-31-,46-32+,47-33-,48-34+/t35-,36+/m0/s1
InChIKeyHCBZHEUGOSKSSC-UCJHWRACSA-N
XLogP7.66
TPSA163.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 57.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline?
The IUPAC name of N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline (CID 125115562) is N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline is [H]/N=C1\O[C@@H](c2ccc([C@H]3OC(=N\[H])/C(=N/Nc4ccccc4)C\3=N\Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1.
What is the InChIKey of N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline?
The InChIKey is HCBZHEUGOSKSSC-UCJHWRACSA-N. The full InChI is InChI=1S/C38H32N10O2/c39-37-33(47-43-29-17-9-3-10-18-29)31(45-41-27-13-5-1-6-14-27)35(49-37)25-21-23-26(24-22-25)36-32(46-42-28-15-7-2-8-16-28)34(38(40)50-36)48-44-30-19-11-4-12-20-30/h1-24,35-36,39-44H/b39-37-,40-38-,45-31-,46-32+,47-33-,48-34+/t35-,36+/m0/s1.
What are the key properties of N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline?
N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline has a molecular weight of 660.74 g/mol, XLogP of 7.66, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R,4E)-5-imino-2-[4-[(2S,3Z,4Z)-5-imino-3,4-bis(phenylhydrazinylidene)oxolan-2-yl]phenyl]-4-(phenylhydrazinylidene)oxolan-3-ylidene]amino]aniline is sourced from PubChem (CID 125115562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).