1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene

C69H114N2 — CID 87958827

IUPAC1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene
SMILESCCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCC)cc(C(=C(C)C(=C=[N+]=[N-])CCCC)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1
InChIInChI=1S/C69H114N2/c1-7-12-17-21-25-27-29-31-33-35-37-39-43-47-51-64-55-65(52-48-44-40-38-36-34-32-30-28-26-22-18-13-8-2)59-68(58-64)69(61(6)66(60-71-70)53-16-11-5)67-56-62(49-45-41-23-19-14-9-3)54-63(57-67)50-46-42-24-20-15-10-4/h47-48,51-52,54-59H,7-46,49-50,53H2,1-6H3
InChIKeyNTMNLRUQOKQPHL-UHFFFAOYSA-N
MW971.68 g/mol
LogP23.54
Rot. Bonds48

About 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene

1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene (PubChem CID 87958827) has the molecular formula C69H114N2 and a molecular weight of 971.68 g/mol. Its IUPAC name is 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene.

Molecular Properties

Compound Name1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene
PubChem CID87958827
Molecular FormulaC69H114N2
Molecular Weight971.68 g/mol
Exact Mass970.90
IUPAC Name1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene
SMILESCCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCC)cc(C(=C(C)C(=C=[N+]=[N-])CCCC)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1
InChIInChI=1S/C69H114N2/c1-7-12-17-21-25-27-29-31-33-35-37-39-43-47-51-64-55-65(52-48-44-40-38-36-34-32-30-28-26-22-18-13-8-2)59-68(58-64)69(61(6)66(60-71-70)53-16-11-5)67-56-62(49-45-41-23-19-14-9-3)54-63(57-67)50-46-42-24-20-15-10-4/h47-48,51-52,54-59H,7-46,49-50,53H2,1-6H3
InChIKeyNTMNLRUQOKQPHL-UHFFFAOYSA-N
XLogP23.54
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.68
LogP ≤ 523.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
CID 87959733
1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
CID 87959078
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
CID 87960110
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene?
The IUPAC name of 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene (CID 87958827) is 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene.
What is the SMILES notation for 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene?
The canonical SMILES for 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene is CCCCCCCCCCCCCCC=Cc1cc(C=CCCCCCCCCCCCCCC)cc(C(=C(C)C(=C=[N+]=[N-])CCCC)c2cc(CCCCCCCC)cc(CCCCCCCC)c2)c1.
What is the InChIKey of 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene?
The InChIKey is NTMNLRUQOKQPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H114N2/c1-7-12-17-21-25-27-29-31-33-35-37-39-43-47-51-64-55-65(52-48-44-40-38-36-34-32-30-28-26-22-18-13-8-2)59-68(58-64)69(61(6)66(60-71-70)53-16-11-5)67-56-62(49-45-41-23-19-14-9-3)54-63(57-67)50-46-42-24-20-15-10-4/h47-48,51-52,54-59H,7-46,49-50,53H2,1-6H3.
What are the key properties of 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene?
1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene has a molecular weight of 971.68 g/mol, XLogP of 23.54, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene is sourced from PubChem (CID 87958827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).