[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate

C50H40N2O12S2 — CID 58453125

IUPAC[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCC(C)OC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCC(C)OC)cc4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C50H40N2O12S2/c1-27(57-4)22-24-59-49(55)61-31-18-14-29(15-19-31)46(53)63-42-40-38-33-10-6-8-12-35(33)39(36-13-9-7-11-34(36)38)41(40)43(45-44(42)65-48(66-45)37(26-51)52-3)64-47(54)30-16-20-32(21-17-30)62-50(56)60-25-23-28(2)58-5/h6-21,27-28,38-39H,22-25H2,1-2,4-5H3
InChIKeyXHPYWIFKXXXTAU-UHFFFAOYSA-N
MW925.01 g/mol
LogP10.80
Rot. Bonds14

About [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate

[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate (PubChem CID 58453125) has the molecular formula C50H40N2O12S2 and a molecular weight of 925.01 g/mol. Its IUPAC name is [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate
PubChem CID58453125
Molecular FormulaC50H40N2O12S2
Molecular Weight925.01 g/mol
Exact Mass924.20
IUPAC Name[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCC(C)OC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCC(C)OC)cc4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C50H40N2O12S2/c1-27(57-4)22-24-59-49(55)61-31-18-14-29(15-19-31)46(53)63-42-40-38-33-10-6-8-12-35(33)39(36-13-9-7-11-34(36)38)41(40)43(45-44(42)65-48(66-45)37(26-51)52-3)64-47(54)30-16-20-32(21-17-30)62-50(56)60-25-23-28(2)58-5/h6-21,27-28,38-39H,22-25H2,1-2,4-5H3
InChIKeyXHPYWIFKXXXTAU-UHFFFAOYSA-N
XLogP10.80
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.01
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate?
The IUPAC name of [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate (CID 58453125) is [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate.
What is the SMILES notation for [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate?
The canonical SMILES for [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)c3ccc(OC(=O)OCCC(C)OC)cc3)c3c(c(OC(=O)c4ccc(OC(=O)OCCC(C)OC)cc4)c2S1)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate?
The InChIKey is XHPYWIFKXXXTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O12S2/c1-27(57-4)22-24-59-49(55)61-31-18-14-29(15-19-31)46(53)63-42-40-38-33-10-6-8-12-35(33)39(36-13-9-7-11-34(36)38)41(40)43(45-44(42)65-48(66-45)37(26-51)52-3)64-47(54)30-16-20-32(21-17-30)62-50(56)60-25-23-28(2)58-5/h6-21,27-28,38-39H,22-25H2,1-2,4-5H3.
What are the key properties of [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate?
[6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate has a molecular weight of 925.01 g/mol, XLogP of 10.80, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyano(isocyano)methylidene]-9-[4-(3-methoxybutoxycarbonyloxy)benzoyl]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-(3-methoxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 58453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).