1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate

C39H48Cl3N3O3 — CID 158566818

About 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate

1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate (PubChem CID 158566818) has the molecular formula C39H48Cl3N3O3 and a molecular weight of 713.19 g/mol. Its IUPAC name is 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate.

Molecular Properties

• Compound Name: 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
• PubChem CID: 158566818
• Molecular Formula: C39H48Cl3N3O3
• Molecular Weight: 713.19 g/mol
• Exact Mass: 711.28
• IUPAC Name: 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
• SMILES: C=C(C)c1cccc(C(=C)C)c1.CC(C)(Cl)c1cccc(C(C)(C)Cl)c1.CC(C)(N=C=O)c1cccc(C(C)(C)OC#N)c1.NC(=O)Cl
• InChI: InChI=1S/C14H16N2O2.C12H16Cl2.C12H14.CH2ClNO/c1-13(2,16-10-17)11-6-5-7-12(8-11)14(3,4)18-9-15;1-11(2,13)9-6-5-7-10(8-9)12(3,4)14;1-9(2)11-6-5-7-12(8-11)10(3)4;2-1(3)4/h5-8H,1-4H3;5-8H,1-4H3;5-8H,1,3H2,2,4H3;(H2,3,4)
• InChIKey: HROVGACNAUHSDY-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 105.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.19
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?

The IUPAC name of 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate (CID 158566818) is 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate.

What is the SMILES notation for 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?

The canonical SMILES for 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate is C=C(C)c1cccc(C(=C)C)c1.CC(C)(Cl)c1cccc(C(C)(C)Cl)c1.CC(C)(N=C=O)c1cccc(C(C)(C)OC#N)c1.NC(=O)Cl.

What is the InChIKey of 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?

The InChIKey is HROVGACNAUHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C12H16Cl2.C12H14.CH2ClNO/c1-13(2,16-10-17)11-6-5-7-12(8-11)14(3,4)18-9-15;1-11(2,13)9-6-5-7-10(8-9)12(3,4)14;1-9(2)11-6-5-7-12(8-11)10(3)4;2-1(3)4/h5-8H,1-4H3;5-8H,1-4H3;5-8H,1,3H2,2,4H3;(H2,3,4).

What are the key properties of 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?

1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate has a molecular weight of 713.19 g/mol, XLogP of 11.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate is sourced from PubChem (CID 158566818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).