5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol

C71H124N2O8 — CID 87910702

IUPAC5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol
SMILESCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CC(O)C(O)C(O)CO)cc1)/C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CC(O)C(O)C(O)CO)cc1
InChIInChI=1S/C71H124N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-65(73-63-54-50-61(51-55-63)57-67(77)71(81)69(79)59-75)64(72-62-52-48-60(49-53-62)56-66(76)70(80)68(78)58-74)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h44,46,48-55,66-71,74-81H,3-43,45,47,56-59H2,1-2H3/b46-44?,72-64+,73-65+
InChIKeyZMZZDMCVNXFUKQ-VPCJSIMRSA-N
MW1133.78 g/mol
LogP17.14
Rot. Bonds57

About 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol

5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol (PubChem CID 87910702) has the molecular formula C71H124N2O8 and a molecular weight of 1133.78 g/mol. Its IUPAC name is 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol
PubChem CID87910702
Molecular FormulaC71H124N2O8
Molecular Weight1133.78 g/mol
Exact Mass1132.94
IUPAC Name5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol
SMILESCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CC(O)C(O)C(O)CO)cc1)/C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CC(O)C(O)C(O)CO)cc1
InChIInChI=1S/C71H124N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-65(73-63-54-50-61(51-55-63)57-67(77)71(81)69(79)59-75)64(72-62-52-48-60(49-53-62)56-66(76)70(80)68(78)58-74)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h44,46,48-55,66-71,74-81H,3-43,45,47,56-59H2,1-2H3/b46-44?,72-64+,73-65+
InChIKeyZMZZDMCVNXFUKQ-VPCJSIMRSA-N
XLogP17.14
TPSA186.56 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.78
LogP ≤ 517.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
9-N,10-N-bis(3,4-dibutylphenyl)octatriacont-11-ene-9,10-diimine;3-methyl-6-(2,3,4,5,6-pentahydroxyhexyl)naphthalene-1,8-diolate;palladium
CID 87738694
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547

Frequently Asked Questions

What is the IUPAC name of 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol?
The IUPAC name of 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol (CID 87910702) is 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol.
What is the SMILES notation for 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol?
The canonical SMILES for 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol is CCCCCCCCCCCCCCCCCCC=CC(=N\c1ccc(CC(O)C(O)C(O)CO)cc1)/C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=N/c1ccc(CC(O)C(O)C(O)CO)cc1.
What is the InChIKey of 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol?
The InChIKey is ZMZZDMCVNXFUKQ-VPCJSIMRSA-N. The full InChI is InChI=1S/C71H124N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-65(73-63-54-50-61(51-55-63)57-67(77)71(81)69(79)59-75)64(72-62-52-48-60(49-53-62)56-66(76)70(80)68(78)58-74)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h44,46,48-55,66-71,74-81H,3-43,45,47,56-59H2,1-2H3/b46-44?,72-64+,73-65+.
What are the key properties of 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol?
5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol has a molecular weight of 1133.78 g/mol, XLogP of 17.14, 57 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[21-[4-(2,3,4,5-tetrahydroxypentyl)phenyl]iminononatetracont-19-en-22-ylideneamino]phenyl]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 87910702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).