N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide

C30H22N4O4 — CID 89025341

IUPACN-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
SMILESO=C=Nc1ccc(Cc2ccc(NC(=O)N(C=O)c3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22N4O4/c35-19-31-26-9-1-22(2-10-26)17-24-5-13-28(14-6-24)33-30(38)34(21-37)29-15-7-25(8-16-29)18-23-3-11-27(12-4-23)32-20-36/h1-16,21H,17-18H2,(H,33,38)
InChIKeyASFREVYAGUASLZ-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.00
Rot. Bonds9

About N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide

N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide (PubChem CID 89025341) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
PubChem CID89025341
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC NameN-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
SMILESO=C=Nc1ccc(Cc2ccc(NC(=O)N(C=O)c3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22N4O4/c35-19-31-26-9-1-22(2-10-26)17-24-5-13-28(14-6-24)33-30(38)34(21-37)29-15-7-25(8-16-29)18-23-3-11-27(12-4-23)32-20-36/h1-16,21H,17-18H2,(H,33,38)
InChIKeyASFREVYAGUASLZ-UHFFFAOYSA-N
XLogP6.00
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 135308146
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
CID 59112165
CID 59112165
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
CID 21052069
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide?
The IUPAC name of N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide (CID 89025341) is N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide.
What is the SMILES notation for N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide?
The canonical SMILES for N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide is O=C=Nc1ccc(Cc2ccc(NC(=O)N(C=O)c3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide?
The InChIKey is ASFREVYAGUASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-19-31-26-9-1-22(2-10-26)17-24-5-13-28(14-6-24)33-30(38)34(21-37)29-15-7-25(8-16-29)18-23-3-11-27(12-4-23)32-20-36/h1-16,21H,17-18H2,(H,33,38).
What are the key properties of N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide?
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide has a molecular weight of 502.53 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide is sourced from PubChem (CID 89025341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).