N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine

C29H20N4O2 — CID 118002518

IUPACN,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine
SMILESO=C=NC(c1ccccc1)c1ccc(N=C=Nc2ccc(C(N=C=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H20N4O2/c34-20-32-28(22-7-3-1-4-8-22)24-11-15-26(16-12-24)30-19-31-27-17-13-25(14-18-27)29(33-21-35)23-9-5-2-6-10-23/h1-18,28-29H
InChIKeyASTNMGXMGYLYMS-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.67
Rot. Bonds8

About N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine

N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine (PubChem CID 118002518) has the molecular formula C29H20N4O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine.

Molecular Properties

Compound NameN,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine
PubChem CID118002518
Molecular FormulaC29H20N4O2
Molecular Weight456.51 g/mol
Exact Mass456.16
IUPAC NameN,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine
SMILESO=C=NC(c1ccccc1)c1ccc(N=C=Nc2ccc(C(N=C=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H20N4O2/c34-20-32-28(22-7-3-1-4-8-22)24-11-15-26(16-12-24)30-19-31-27-17-13-25(14-18-27)29(33-21-35)23-9-5-2-6-10-23/h1-18,28-29H
InChIKeyASTNMGXMGYLYMS-UHFFFAOYSA-N
XLogP6.67
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)-isocyanatomethyl]aniline
CID 21480299
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
(15N)isocyanatobenzene
CID 71309417
N,N'-diphenylmethanediimine;fluoromethane
CID 158642010
1,4-bis[nitroso(phenyl)methyl]benzene
CID 54419533
chloromethane;N,N'-diphenylmethanediimine
CID 160533177
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine?
The IUPAC name of N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine (CID 118002518) is N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine.
What is the SMILES notation for N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine?
The canonical SMILES for N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine is O=C=NC(c1ccccc1)c1ccc(N=C=Nc2ccc(C(N=C=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine?
The InChIKey is ASTNMGXMGYLYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O2/c34-20-32-28(22-7-3-1-4-8-22)24-11-15-26(16-12-24)30-19-31-27-17-13-25(14-18-27)29(33-21-35)23-9-5-2-6-10-23/h1-18,28-29H.
What are the key properties of N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine?
N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine has a molecular weight of 456.51 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[isocyanato(phenyl)methyl]phenyl]methanediimine is sourced from PubChem (CID 118002518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).