2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione

C40H50N2O2 — CID 57366968

IUPAC2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione
SMILESO=C1C(=C2CC3C(=NC45CCCCC4C(C4CCCCC4)C=C(C4CCCCC4)N35)C3CCCCC23)C(=O)c2ccccc21
InChIInChI=1S/C40H50N2O2/c43-38-29-19-9-10-20-30(29)39(44)36(38)32-24-35-37(28-18-8-7-17-27(28)32)41-40-22-12-11-21-33(40)31(25-13-3-1-4-14-25)23-34(42(35)40)26-15-5-2-6-16-26/h9-10,19-20,23,25-28,31,33,35H,1-8,11-18,21-22,24H2
InChIKeyGDCDTMWUFXWUFT-UHFFFAOYSA-N
MW590.85 g/mol
LogP9.26
Rot. Bonds2

About 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione

2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione (PubChem CID 57366968) has the molecular formula C40H50N2O2 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione.

Molecular Properties

Compound Name2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione
PubChem CID57366968
Molecular FormulaC40H50N2O2
Molecular Weight590.85 g/mol
Exact Mass590.39
IUPAC Name2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione
SMILESO=C1C(=C2CC3C(=NC45CCCCC4C(C4CCCCC4)C=C(C4CCCCC4)N35)C3CCCCC23)C(=O)c2ccccc21
InChIInChI=1S/C40H50N2O2/c43-38-29-19-9-10-20-30(29)39(44)36(38)32-24-35-37(28-18-8-7-17-27(28)32)41-40-22-12-11-21-33(40)31(25-13-3-1-4-14-25)23-34(42(35)40)26-15-5-2-6-16-26/h9-10,19-20,23,25-28,31,33,35H,1-8,11-18,21-22,24H2
InChIKeyGDCDTMWUFXWUFT-UHFFFAOYSA-N
XLogP9.26
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
CID 40995067
(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
CID 7075427
2-cyclododecylnaphthalene-1,4-dione
CID 142748981
(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429
2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785685
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181
1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
CID 74069304
2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one
CID 132609013
8-methyl-8-(1-methylcyclononyl)-6,7,9,10,10a,11-hexahydro-5aH-cyclohepta[b]naphthalen-5-one
CID 90983152
(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
CID 131865785
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455

Frequently Asked Questions

What is the IUPAC name of 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione?
The IUPAC name of 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione (CID 57366968) is 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione.
What is the SMILES notation for 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione?
The canonical SMILES for 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione is O=C1C(=C2CC3C(=NC45CCCCC4C(C4CCCCC4)C=C(C4CCCCC4)N35)C3CCCCC23)C(=O)c2ccccc21.
What is the InChIKey of 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione?
The InChIKey is GDCDTMWUFXWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O2/c43-38-29-19-9-10-20-30(29)39(44)36(38)32-24-35-37(28-18-8-7-17-27(28)32)41-40-22-12-11-21-33(40)31(25-13-3-1-4-14-25)23-34(42(35)40)26-15-5-2-6-16-26/h9-10,19-20,23,25-28,31,33,35H,1-8,11-18,21-22,24H2.
What are the key properties of 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione?
2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione has a molecular weight of 590.85 g/mol, XLogP of 9.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione is sourced from PubChem (CID 57366968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).