[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate

C56H52N2O10S2 — CID 58453129

IUPAC[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCCCCCCC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCCCCCCC)cc4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C56H52N2O10S2/c1-4-6-8-10-12-18-32-63-55(61)65-37-28-24-35(25-29-37)52(59)67-48-46-44-39-20-14-16-22-41(39)45(42-23-17-15-21-40(42)44)47(46)49(51-50(48)69-54(70-51)43(34-57)58-3)68-53(60)36-26-30-38(31-27-36)66-56(62)64-33-19-13-11-9-7-5-2/h14-17,20-31,44-45H,4-13,18-19,32-33H2,1-2H3
InChIKeyVCACDHNQIYYGDJ-UHFFFAOYSA-N
MW977.17 g/mol
LogP14.67
Rot. Bonds20

About [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate

[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate (PubChem CID 58453129) has the molecular formula C56H52N2O10S2 and a molecular weight of 977.17 g/mol. Its IUPAC name is [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate.

Molecular Properties

Compound Name[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate
PubChem CID58453129
Molecular FormulaC56H52N2O10S2
Molecular Weight977.17 g/mol
Exact Mass976.31
IUPAC Name[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCCCCCCC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCCCCCCC)cc4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C56H52N2O10S2/c1-4-6-8-10-12-18-32-63-55(61)65-37-28-24-35(25-29-37)52(59)67-48-46-44-39-20-14-16-22-41(39)45(42-23-17-15-21-40(42)44)47(46)49(51-50(48)69-54(70-51)43(34-57)58-3)68-53(60)36-26-30-38(31-27-36)66-56(62)64-33-19-13-11-9-7-5-2/h14-17,20-31,44-45H,4-13,18-19,32-33H2,1-2H3
InChIKeyVCACDHNQIYYGDJ-UHFFFAOYSA-N
XLogP14.67
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.17
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate?
The IUPAC name of [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate (CID 58453129) is [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate.
What is the SMILES notation for [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate?
The canonical SMILES for [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCCCCCCC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCCCCCCC)cc4)c2S1)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate?
The InChIKey is VCACDHNQIYYGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2O10S2/c1-4-6-8-10-12-18-32-63-55(61)65-37-28-24-35(25-29-37)52(59)67-48-46-44-39-20-14-16-22-41(39)45(42-23-17-15-21-40(42)44)47(46)49(51-50(48)69-54(70-51)43(34-57)58-3)68-53(60)36-26-30-38(31-27-36)66-56(62)64-33-19-13-11-9-7-5-2/h14-17,20-31,44-45H,4-13,18-19,32-33H2,1-2H3.
What are the key properties of [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate?
[6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate has a molecular weight of 977.17 g/mol, XLogP of 14.67, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyano(isocyano)methylidene]-9-(4-octoxycarbonyloxybenzoyl)oxy-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-octoxycarbonyloxybenzoate is sourced from PubChem (CID 58453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).