CID 157384358

C71H79N9O11 — CID 157384358

IUPAC—
SMILESC=CC(=O)OCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.N.N#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1.N#N.[N-]=[N+]=N
InChIInChI=1S/C24H25NO5.C24H25NO4.C23H25NO2.HN3.N2.H3N/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22;1-2-23(26)28-17-7-5-3-4-6-8-19-9-13-21(14-10-19)24(27)29-22-15-11-20(18-25)12-16-22;1-2-23(25)26-17-7-5-3-4-6-8-19-9-13-21(14-10-19)22-15-11-20(18-24)12-16-22;1-3-2;1-2;/h7-14,22H,1-6,15,17H2;2,9-16H,1,3-8,17H2;2,9-16H,1,3-8,17H2;1H;;1H3
InChIKeyUELGDPRYNRMLGY-UHFFFAOYSA-N
MW1234.46 g/mol
LogP15.73
Rot. Bonds32

About CID 157384358

CID 157384358 (PubChem CID 157384358) has the molecular formula C71H79N9O11 and a molecular weight of 1234.46 g/mol.

Molecular Properties

Compound NameCID 157384358
PubChem CID157384358
Molecular FormulaC71H79N9O11
Molecular Weight1234.46 g/mol
Exact Mass1233.59
IUPAC Name—
SMILESC=CC(=O)OCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.N.N#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1.N#N.[N-]=[N+]=N
InChIInChI=1S/C24H25NO5.C24H25NO4.C23H25NO2.HN3.N2.H3N/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22;1-2-23(26)28-17-7-5-3-4-6-8-19-9-13-21(14-10-19)24(27)29-22-15-11-20(18-25)12-16-22;1-2-23(25)26-17-7-5-3-4-6-8-19-9-13-21(14-10-19)22-15-11-20(18-24)12-16-22;1-3-2;1-2;/h7-14,22H,1-6,15,17H2;2,9-16H,1,3-8,17H2;2,9-16H,1,3-8,17H2;1H;;1H3
InChIKeyUELGDPRYNRMLGY-UHFFFAOYSA-N
XLogP15.73
TPSA358.23 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.46
LogP ≤ 515.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20607665
7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
CID 160506172
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate
CID 59095187
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032

Frequently Asked Questions

What is the IUPAC name of CID 157384358?
The IUPAC name of CID 157384358 (CID 157384358) is not available.
What is the SMILES notation for CID 157384358?
The canonical SMILES for CID 157384358 is C=CC(=O)OCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)OCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.N.N#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1.N#N.[N-]=[N+]=N.
What is the InChIKey of CID 157384358?
The InChIKey is UELGDPRYNRMLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5.C24H25NO4.C23H25NO2.HN3.N2.H3N/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22;1-2-23(26)28-17-7-5-3-4-6-8-19-9-13-21(14-10-19)24(27)29-22-15-11-20(18-25)12-16-22;1-2-23(25)26-17-7-5-3-4-6-8-19-9-13-21(14-10-19)22-15-11-20(18-24)12-16-22;1-3-2;1-2;/h7-14,22H,1-6,15,17H2;2,9-16H,1,3-8,17H2;2,9-16H,1,3-8,17H2;1H;;1H3.
What are the key properties of CID 157384358?
CID 157384358 has a molecular weight of 1234.46 g/mol, XLogP of 15.73, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157384358 is sourced from PubChem (CID 157384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).