1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene

C31H20N4O4 — CID 22475763

IUPAC1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)c(Cc3ccc(N=C=O)c(Cc4ccc(N=C=O)cc4)c3)c2)cc1
InChIInChI=1S/C31H20N4O4/c36-18-32-28-7-1-22(2-8-28)13-24-5-11-31(35-21-39)27(15-24)17-25-6-12-30(34-20-38)26(16-25)14-23-3-9-29(10-4-23)33-19-37/h1-12,15-16H,13-14,17H2
InChIKeyHINBKQJTCKRZRE-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.33
Rot. Bonds10

About 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene

1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 22475763) has the molecular formula C31H20N4O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID22475763
Molecular FormulaC31H20N4O4
Molecular Weight512.53 g/mol
Exact Mass512.15
IUPAC Name1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)c(Cc3ccc(N=C=O)c(Cc4ccc(N=C=O)cc4)c3)c2)cc1
InChIInChI=1S/C31H20N4O4/c36-18-32-28-7-1-22(2-8-28)13-24-5-11-31(35-21-39)27(15-24)17-25-6-12-30(34-20-38)26(16-25)14-23-3-9-29(10-4-23)33-19-37/h1-12,15-16H,13-14,17H2
InChIKeyHINBKQJTCKRZRE-UHFFFAOYSA-N
XLogP6.33
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene (CID 22475763) is 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene is O=C=Nc1ccc(Cc2ccc(N=C=O)c(Cc3ccc(N=C=O)c(Cc4ccc(N=C=O)cc4)c3)c2)cc1.
What is the InChIKey of 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is HINBKQJTCKRZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O4/c36-18-32-28-7-1-22(2-8-28)13-24-5-11-31(35-21-39)27(15-24)17-25-6-12-30(34-20-38)26(16-25)14-23-3-9-29(10-4-23)33-19-37/h1-12,15-16H,13-14,17H2.
What are the key properties of 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene?
1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 512.53 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 22475763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).