1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate

C26H20N2O3 — CID 22152539

IUPAC1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
SMILESO.O=C=Nc1cccc(-c2ccccc2)c1N=C=O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H8N2O2.C12H10.H2O/c17-9-15-13-8-4-7-12(14(13)16-10-18)11-5-2-1-3-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-8H;1-10H;1H2
InChIKeyARUGVQDAMPOGMD-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.82
Rot. Bonds4

About 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate

1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate (PubChem CID 22152539) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate.

Molecular Properties

Compound Name1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
PubChem CID22152539
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
SMILESO.O=C=Nc1cccc(-c2ccccc2)c1N=C=O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H8N2O2.C12H10.H2O/c17-9-15-13-8-4-7-12(14(13)16-10-18)11-5-2-1-3-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-8H;1-10H;1H2
InChIKeyARUGVQDAMPOGMD-UHFFFAOYSA-N
XLogP5.82
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate?
The IUPAC name of 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate (CID 22152539) is 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate.
What is the SMILES notation for 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate?
The canonical SMILES for 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate is O.O=C=Nc1cccc(-c2ccccc2)c1N=C=O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate?
The InChIKey is ARUGVQDAMPOGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2.C12H10.H2O/c17-9-15-13-8-4-7-12(14(13)16-10-18)11-5-2-1-3-6-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-8H;1-10H;1H2.
What are the key properties of 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate?
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate has a molecular weight of 408.46 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate is sourced from PubChem (CID 22152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).