butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene

C72H120N4 — CID 157122735

IUPACbutane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene
SMILESC/N=N/c1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.Cc1cc(C)c(/N=N/c2ccccc2)cc1C.Cc1cccc(C)c1.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H16N2.C10H8.C8H10.C7H8N2.C7H8.C4H10.3C3H8.6C2H6/c1-11-9-13(3)15(10-12(11)2)17-16-14-7-5-4-6-8-14;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-3-5-8(2)6-7;1-8-9-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-3-4-2;3*1-3-2;6*1-2/h4-10H,1-3H3;1-8H;3-6H,1-2H3;2-6H,1H3;2-6H,1H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3/b17-16+;;;9-8+;;;;;;;;;;;
InChIKeyAIDWTTYSSFTKTI-QPSJDOGBSA-N
MW1041.78 g/mol
LogP26.78
Rot. Bonds4

About butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene

butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene (PubChem CID 157122735) has the molecular formula C72H120N4 and a molecular weight of 1041.78 g/mol. Its IUPAC name is butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene.

Molecular Properties

Compound Namebutane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene
PubChem CID157122735
Molecular FormulaC72H120N4
Molecular Weight1041.78 g/mol
Exact Mass1040.95
IUPAC Namebutane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene
SMILESC/N=N/c1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.Cc1cc(C)c(/N=N/c2ccccc2)cc1C.Cc1cccc(C)c1.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H16N2.C10H8.C8H10.C7H8N2.C7H8.C4H10.3C3H8.6C2H6/c1-11-9-13(3)15(10-12(11)2)17-16-14-7-5-4-6-8-14;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-3-5-8(2)6-7;1-8-9-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-3-4-2;3*1-3-2;6*1-2/h4-10H,1-3H3;1-8H;3-6H,1-2H3;2-6H,1H3;2-6H,1H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3/b17-16+;;;9-8+;;;;;;;;;;;
InChIKeyAIDWTTYSSFTKTI-QPSJDOGBSA-N
XLogP26.78
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.78
LogP ≤ 526.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene?
The IUPAC name of butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene (CID 157122735) is butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene.
What is the SMILES notation for butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene?
The canonical SMILES for butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene is C/N=N/c1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCCC.Cc1cc(C)c(/N=N/c2ccccc2)cc1C.Cc1cccc(C)c1.Cc1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene?
The InChIKey is AIDWTTYSSFTKTI-QPSJDOGBSA-N. The full InChI is InChI=1S/C15H16N2.C10H8.C8H10.C7H8N2.C7H8.C4H10.3C3H8.6C2H6/c1-11-9-13(3)15(10-12(11)2)17-16-14-7-5-4-6-8-14;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-3-5-8(2)6-7;1-8-9-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-3-4-2;3*1-3-2;6*1-2/h4-10H,1-3H3;1-8H;3-6H,1-2H3;2-6H,1H3;2-6H,1H3;3-4H2,1-2H3;3*3H2,1-2H3;6*1-2H3/b17-16+;;;9-8+;;;;;;;;;;;.
What are the key properties of butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene?
butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene has a molecular weight of 1041.78 g/mol, XLogP of 26.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methyl(phenyl)diazene;naphthalene;phenyl-(2,4,5-trimethylphenyl)diazene;propane;toluene;1,3-xylene is sourced from PubChem (CID 157122735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).