6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol

C59H71NO7Si2 — CID 102335529

IUPAC6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol
SMILESCOc1ccc(C(O)(C#CC(C#CC(C#CC(O)(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc2)(OC)c2ccccc2)(OC)c2ccccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C59H71NO7Si2/c1-44(2)68(45(3)4,46(5)6)42-40-56(61,50-26-30-54(31-27-50)60(63)64)34-36-58(66-14,52-22-18-16-19-23-52)38-39-59(67-15,53-24-20-17-21-25-53)37-35-57(62,51-28-32-55(65-13)33-29-51)41-43-69(47(7)8,48(9)10)49(11)12/h16-33,44-49,61-62H,1-15H3
InChIKeyUWWLUSVZPWFFAP-UHFFFAOYSA-N
MW962.39 g/mol
LogP12.22
Rot. Bonds14

About 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol

6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol (PubChem CID 102335529) has the molecular formula C59H71NO7Si2 and a molecular weight of 962.39 g/mol. Its IUPAC name is 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol.

Molecular Properties

Compound Name6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol
PubChem CID102335529
Molecular FormulaC59H71NO7Si2
Molecular Weight962.39 g/mol
Exact Mass961.48
IUPAC Name6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol
SMILESCOc1ccc(C(O)(C#CC(C#CC(C#CC(O)(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc2)(OC)c2ccccc2)(OC)c2ccccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C59H71NO7Si2/c1-44(2)68(45(3)4,46(5)6)42-40-56(61,50-26-30-54(31-27-50)60(63)64)34-36-58(66-14,52-22-18-16-19-23-52)38-39-59(67-15,53-24-20-17-21-25-53)37-35-57(62,51-28-32-55(65-13)33-29-51)41-43-69(47(7)8,48(9)10)49(11)12/h16-33,44-49,61-62H,1-15H3
InChIKeyUWWLUSVZPWFFAP-UHFFFAOYSA-N
XLogP12.22
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.39
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol?
The IUPAC name of 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol (CID 102335529) is 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol.
What is the SMILES notation for 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol?
The canonical SMILES for 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol is COc1ccc(C(O)(C#CC(C#CC(C#CC(O)(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc2)(OC)c2ccccc2)(OC)c2ccccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol?
The InChIKey is UWWLUSVZPWFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H71NO7Si2/c1-44(2)68(45(3)4,46(5)6)42-40-56(61,50-26-30-54(31-27-50)60(63)64)34-36-58(66-14,52-22-18-16-19-23-52)38-39-59(67-15,53-24-20-17-21-25-53)37-35-57(62,51-28-32-55(65-13)33-29-51)41-43-69(47(7)8,48(9)10)49(11)12/h16-33,44-49,61-62H,1-15H3.
What are the key properties of 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol?
6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol has a molecular weight of 962.39 g/mol, XLogP of 12.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-3-(4-methoxyphenyl)-12-(4-nitrophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-1,4,7,10,13-pentayne-3,12-diol is sourced from PubChem (CID 102335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).