1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine

C24H19I2N3O3 — CID 160640449

IUPAC1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
SMILESCN=C=O.II.O=C=Nc1ccc(Cc2ccc(Cc3ccc(N=C=O)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O2.C2H3NO.I2/c25-15-23-21-9-5-19(6-10-21)13-17-1-2-18(4-3-17)14-20-7-11-22(12-8-20)24-16-26;1-3-2-4;1-2/h1-12H,13-14H2;1H3;
InChIKeyRJCIKUABYQNRDY-UHFFFAOYSA-N
MW651.24 g/mol
LogP6.53
Rot. Bonds6

About 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine

1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine (PubChem CID 160640449) has the molecular formula C24H19I2N3O3 and a molecular weight of 651.24 g/mol. Its IUPAC name is 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine.

Molecular Properties

Compound Name1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
PubChem CID160640449
Molecular FormulaC24H19I2N3O3
Molecular Weight651.24 g/mol
Exact Mass650.95
IUPAC Name1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
SMILESCN=C=O.II.O=C=Nc1ccc(Cc2ccc(Cc3ccc(N=C=O)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O2.C2H3NO.I2/c25-15-23-21-9-5-19(6-10-21)13-17-1-2-18(4-3-17)14-20-7-11-22(12-8-20)24-16-26;1-3-2-4;1-2/h1-12H,13-14H2;1H3;
InChIKeyRJCIKUABYQNRDY-UHFFFAOYSA-N
XLogP6.53
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.24
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine?
The IUPAC name of 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine (CID 160640449) is 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine.
What is the SMILES notation for 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine?
The canonical SMILES for 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine is CN=C=O.II.O=C=Nc1ccc(Cc2ccc(Cc3ccc(N=C=O)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine?
The InChIKey is RJCIKUABYQNRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.C2H3NO.I2/c25-15-23-21-9-5-19(6-10-21)13-17-1-2-18(4-3-17)14-20-7-11-22(12-8-20)24-16-26;1-3-2-4;1-2/h1-12H,13-14H2;1H3;.
What are the key properties of 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine?
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine has a molecular weight of 651.24 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine is sourced from PubChem (CID 160640449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).