benzene;ethane;isocyanatobenzene;propane

C42H63N3O3 — CID 158706801

IUPACbenzene;ethane;isocyanatobenzene;propane
SMILESCC.CC.CC.CCC.CCC.CCC.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1.c1ccccc1
InChIInChI=1S/3C7H5NO.C6H6.3C3H8.3C2H6/c3*9-6-8-7-4-2-1-3-5-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h3*1-5H;1-6H;3*3H2,1-2H3;3*1-2H3
InChIKeyIIFDBJWRHJDNPP-UHFFFAOYSA-N
MW657.98 g/mol
LogP13.98
Rot. Bonds3

About benzene;ethane;isocyanatobenzene;propane

benzene;ethane;isocyanatobenzene;propane (PubChem CID 158706801) has the molecular formula C42H63N3O3 and a molecular weight of 657.98 g/mol. Its IUPAC name is benzene;ethane;isocyanatobenzene;propane.

Molecular Properties

Compound Namebenzene;ethane;isocyanatobenzene;propane
PubChem CID158706801
Molecular FormulaC42H63N3O3
Molecular Weight657.98 g/mol
Exact Mass657.49
IUPAC Namebenzene;ethane;isocyanatobenzene;propane
SMILESCC.CC.CC.CCC.CCC.CCC.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1.c1ccccc1
InChIInChI=1S/3C7H5NO.C6H6.3C3H8.3C2H6/c3*9-6-8-7-4-2-1-3-5-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h3*1-5H;1-6H;3*3H2,1-2H3;3*1-2H3
InChIKeyIIFDBJWRHJDNPP-UHFFFAOYSA-N
XLogP13.98
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;methylsulfanylmethane
CID 160823908
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
CID 174923559
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
isocyanatobenzene;sulfuryl diisocyanate
CID 87082915
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
(3-isocyanatophenyl)-phenyldiazene
CID 44721094

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;isocyanatobenzene;propane?
The IUPAC name of benzene;ethane;isocyanatobenzene;propane (CID 158706801) is benzene;ethane;isocyanatobenzene;propane.
What is the SMILES notation for benzene;ethane;isocyanatobenzene;propane?
The canonical SMILES for benzene;ethane;isocyanatobenzene;propane is CC.CC.CC.CCC.CCC.CCC.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;isocyanatobenzene;propane?
The InChIKey is IIFDBJWRHJDNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H5NO.C6H6.3C3H8.3C2H6/c3*9-6-8-7-4-2-1-3-5-7;1-2-4-6-5-3-1;3*1-3-2;3*1-2/h3*1-5H;1-6H;3*3H2,1-2H3;3*1-2H3.
What are the key properties of benzene;ethane;isocyanatobenzene;propane?
benzene;ethane;isocyanatobenzene;propane has a molecular weight of 657.98 g/mol, XLogP of 13.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;isocyanatobenzene;propane is sourced from PubChem (CID 158706801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).