17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile

C60H68N2O3 — CID 122376996

IUPAC17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile
SMILESCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCC)C(=O)C1C(C2=O)C2(c3ccccc3)OC1(c1ccccc1)c1cc3cc(C#N)c(C#N)cc3cc12
InChIInChI=1S/C60H68N2O3/c1-3-5-7-9-11-13-15-17-19-23-29-43-37-51-52(38-44(43)30-24-20-18-16-14-12-10-8-6-4-2)58(64)56-55(57(51)63)59(49-31-25-21-26-32-49)53-39-45-35-47(41-61)48(42-62)36-46(45)40-54(53)60(56,65-59)50-33-27-22-28-34-50/h21-22,25-28,31-40,55-56H,3-20,23-24,29-30H2,1-2H3
InChIKeyUVQVLMRVKBXKRH-UHFFFAOYSA-N
MW865.21 g/mol
LogP15.35
Rot. Bonds24

About 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile

17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile (PubChem CID 122376996) has the molecular formula C60H68N2O3 and a molecular weight of 865.21 g/mol. Its IUPAC name is 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile
PubChem CID122376996
Molecular FormulaC60H68N2O3
Molecular Weight865.21 g/mol
Exact Mass864.52
IUPAC Name17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile
SMILESCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCC)C(=O)C1C(C2=O)C2(c3ccccc3)OC1(c1ccccc1)c1cc3cc(C#N)c(C#N)cc3cc12
InChIInChI=1S/C60H68N2O3/c1-3-5-7-9-11-13-15-17-19-23-29-43-37-51-52(38-44(43)30-24-20-18-16-14-12-10-8-6-4-2)58(64)56-55(57(51)63)59(49-31-25-21-26-32-49)53-39-45-35-47(41-61)48(42-62)36-46(45)40-54(53)60(56,65-59)50-33-27-22-28-34-50/h21-22,25-28,31-40,55-56H,3-20,23-24,29-30H2,1-2H3
InChIKeyUVQVLMRVKBXKRH-UHFFFAOYSA-N
XLogP15.35
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.21
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile?
The IUPAC name of 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile (CID 122376996) is 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile.
What is the SMILES notation for 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile?
The canonical SMILES for 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile is CCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCC)C(=O)C1C(C2=O)C2(c3ccccc3)OC1(c1ccccc1)c1cc3cc(C#N)c(C#N)cc3cc12.
What is the InChIKey of 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile?
The InChIKey is UVQVLMRVKBXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N2O3/c1-3-5-7-9-11-13-15-17-19-23-29-43-37-51-52(38-44(43)30-24-20-18-16-14-12-10-8-6-4-2)58(64)56-55(57(51)63)59(49-31-25-21-26-32-49)53-39-45-35-47(41-61)48(42-62)36-46(45)40-54(53)60(56,65-59)50-33-27-22-28-34-50/h21-22,25-28,31-40,55-56H,3-20,23-24,29-30H2,1-2H3.
What are the key properties of 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile?
17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile has a molecular weight of 865.21 g/mol, XLogP of 15.35, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-didodecyl-14,21-dioxo-1,12-diphenyl-23-oxahexacyclo[10.10.1.02,11.04,9.013,22.015,20]tricosa-2,4,6,8,10,15(20),16,18-octaene-6,7-dicarbonitrile is sourced from PubChem (CID 122376996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).