1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene

C31H38N2 — CID 87959799

IUPAC1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
SMILESCC#Cc1cccc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C31H38N2/c1-5-9-14-25-19-21-27(22-20-25)31(28-17-12-15-26(23-28)13-8-4)30(18-11-7-3)29(24-33-32)16-10-6-2/h12,15,17,19-23H,5-7,9-11,14,16,18H2,1-4H3
InChIKeyPRBSULHCQFGQKN-UHFFFAOYSA-N
MW438.66 g/mol
LogP8.41
Rot. Bonds12

About 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene

1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene (PubChem CID 87959799) has the molecular formula C31H38N2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
PubChem CID87959799
Molecular FormulaC31H38N2
Molecular Weight438.66 g/mol
Exact Mass438.30
IUPAC Name1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
SMILESCC#Cc1cccc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1
InChIInChI=1S/C31H38N2/c1-5-9-14-25-19-21-27(22-20-25)31(28-17-12-15-26(23-28)13-8-4)30(18-11-7-3)29(24-33-32)16-10-6-2/h12,15,17,19-23H,5-7,9-11,14,16,18H2,1-4H3
InChIKeyPRBSULHCQFGQKN-UHFFFAOYSA-N
XLogP8.41
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
1-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
CID 87959870
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
CID 87959078

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene?
The IUPAC name of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene (CID 87959799) is 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene?
The canonical SMILES for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene is CC#Cc1cccc(C(=C(CCCC)C(=C=[N+]=[N-])CCCC)c2ccc(CCCC)cc2)c1.
What is the InChIKey of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene?
The InChIKey is PRBSULHCQFGQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2/c1-5-9-14-25-19-21-27(22-20-25)31(28-17-12-15-26(23-28)13-8-4)30(18-11-7-3)29(24-33-32)16-10-6-2/h12,15,17,19-23H,5-7,9-11,14,16,18H2,1-4H3.
What are the key properties of 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene?
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene has a molecular weight of 438.66 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene is sourced from PubChem (CID 87959799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).