5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol

C42H64N2O8 — CID 87960203

IUPAC5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol
SMILESCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CC(O)C(O)C(O)CO)cc(CC(O)C(O)C(O)CO)c1
InChIInChI=1S/C42H64N2O8/c1-5-9-13-28-17-29(14-10-6-2)20-33(19-28)40(35(16-12-8-4)32(25-44-43)15-11-7-3)34-21-30(23-36(47)41(51)38(49)26-45)18-31(22-34)24-37(48)42(52)39(50)27-46/h17-22,36-39,41-42,45-52H,5-16,23-24,26-27H2,1-4H3
InChIKeyGXJFGPJTGIEHMU-UHFFFAOYSA-N
MW724.98 g/mol
LogP4.61
Rot. Bonds25

About 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol

5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol (PubChem CID 87960203) has the molecular formula C42H64N2O8 and a molecular weight of 724.98 g/mol. Its IUPAC name is 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol
PubChem CID87960203
Molecular FormulaC42H64N2O8
Molecular Weight724.98 g/mol
Exact Mass724.47
IUPAC Name5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol
SMILESCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CC(O)C(O)C(O)CO)cc(CC(O)C(O)C(O)CO)c1
InChIInChI=1S/C42H64N2O8/c1-5-9-13-28-17-29(14-10-6-2)20-33(19-28)40(35(16-12-8-4)32(25-44-43)15-11-7-3)34-21-30(23-36(47)41(51)38(49)26-45)18-31(22-34)24-37(48)42(52)39(50)27-46/h17-22,36-39,41-42,45-52H,5-16,23-24,26-27H2,1-4H3
InChIKeyGXJFGPJTGIEHMU-UHFFFAOYSA-N
XLogP4.61
TPSA198.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 54.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

1,3-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
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
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-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
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-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
CID 87959799
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol?
The IUPAC name of 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol (CID 87960203) is 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol.
What is the SMILES notation for 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol?
The canonical SMILES for 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol is CCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CCCC)cc(CCCC)c1)c1cc(CC(O)C(O)C(O)CO)cc(CC(O)C(O)C(O)CO)c1.
What is the InChIKey of 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol?
The InChIKey is GXJFGPJTGIEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O8/c1-5-9-13-28-17-29(14-10-6-2)20-33(19-28)40(35(16-12-8-4)32(25-44-43)15-11-7-3)34-21-30(23-36(47)41(51)38(49)26-45)18-31(22-34)24-37(48)42(52)39(50)27-46/h17-22,36-39,41-42,45-52H,5-16,23-24,26-27H2,1-4H3.
What are the key properties of 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol?
5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol has a molecular weight of 724.98 g/mol, XLogP of 4.61, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 87960203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).