1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene

C26H24N2O2 — CID 87488596

IUPAC1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
SMILESCC(C)(c1cccc(N=C=O)c1)c1cccc(C(C)(C)c2cccc(N=C=O)c2)c1
InChIInChI=1S/C26H24N2O2/c1-25(2,21-10-6-12-23(15-21)27-17-29)19-8-5-9-20(14-19)26(3,4)22-11-7-13-24(16-22)28-18-30/h5-16H,1-4H3
InChIKeyBWGAWFSNZLHYGF-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.27
Rot. Bonds6

About 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene

1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene (PubChem CID 87488596) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
PubChem CID87488596
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
SMILESCC(C)(c1cccc(N=C=O)c1)c1cccc(C(C)(C)c2cccc(N=C=O)c2)c1
InChIInChI=1S/C26H24N2O2/c1-25(2,21-10-6-12-23(15-21)27-17-29)19-8-5-9-20(14-19)26(3,4)22-11-7-13-24(16-22)28-18-30/h5-16H,1-4H3
InChIKeyBWGAWFSNZLHYGF-UHFFFAOYSA-N
XLogP6.27
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.27
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 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene?
The IUPAC name of 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene (CID 87488596) is 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene?
The canonical SMILES for 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene is CC(C)(c1cccc(N=C=O)c1)c1cccc(C(C)(C)c2cccc(N=C=O)c2)c1.
What is the InChIKey of 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene?
The InChIKey is BWGAWFSNZLHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-25(2,21-10-6-12-23(15-21)27-17-29)19-8-5-9-20(14-19)26(3,4)22-11-7-13-24(16-22)28-18-30/h5-16H,1-4H3.
What are the key properties of 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene?
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene has a molecular weight of 396.49 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene is sourced from PubChem (CID 87488596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).