4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile

C49H65N3 — CID 139525877

IUPAC4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(C4NC(c5ccccc5)NC(C5CC=CCC5)C4C4=CCCC=C4)CC3)=C3CCCCC32)C2=C1CCCC2
InChIInChI=1S/C49H65N3/c50-32-38-28-29-44(41-21-11-10-20-39(38)41)45-31-30-40(42-22-12-13-23-43(42)45)33-24-26-36(27-25-33)48-46(34-14-4-1-5-15-34)47(35-16-6-2-7-17-35)51-49(52-48)37-18-8-3-9-19-37/h2-4,6,8-9,14-15,18-19,33,35-36,38,43-49,51-52H,1,5,7,10-13,16-17,20-31H2
InChIKeyOLYFXWDNNMZSQM-UHFFFAOYSA-N
MW696.08 g/mol
LogP11.99
Rot. Bonds6

About 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile

4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile (PubChem CID 139525877) has the molecular formula C49H65N3 and a molecular weight of 696.08 g/mol. Its IUPAC name is 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile
PubChem CID139525877
Molecular FormulaC49H65N3
Molecular Weight696.08 g/mol
Exact Mass695.52
IUPAC Name4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(C4NC(c5ccccc5)NC(C5CC=CCC5)C4C4=CCCC=C4)CC3)=C3CCCCC32)C2=C1CCCC2
InChIInChI=1S/C49H65N3/c50-32-38-28-29-44(41-21-11-10-20-39(38)41)45-31-30-40(42-22-12-13-23-43(42)45)33-24-26-36(27-25-33)48-46(34-14-4-1-5-15-34)47(35-16-6-2-7-17-35)51-49(52-48)37-18-8-3-9-19-37/h2-4,6,8-9,14-15,18-19,33,35-36,38,43-49,51-52H,1,5,7,10-13,16-17,20-31H2
InChIKeyOLYFXWDNNMZSQM-UHFFFAOYSA-N
XLogP11.99
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile with MolForge

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Related Compounds

4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 170004680
(8aS,9R,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 7070925
(8aR,9S,10R,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic acid
CID 6359999
2-(cyclohexen-1-yl)-4-cyclohex-3-en-1-yl-6-[4-[4-[4-(cyclohexen-1-yl)-6-cyclohex-3-en-1-yl-1,3-diazinan-2-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-1,3,5-triazinane
CID 163669764
(8aR,9S,10S,10aR)-10-phenyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 6593928
5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile
CID 130349449
4-(2-cyclohexa-1,5-dien-1-ylcyclohexyl)piperidine
CID 174764120
2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
CID 163232704
cyclohexen-1-ylbenzene;cyclohex-2-en-1-ylbenzene;cyclohex-3-en-1-ylbenzene;ethane
CID 158943927
2-phenylcycloheptane-1-carbonitrile
CID 82241213
5-[5-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl)cyclohex-3-en-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohex-2-en-1-yl]cyclohexene-1-carbonitrile
CID 139525894
2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
CID 165020970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile?
The IUPAC name of 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile (CID 139525877) is 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile is N#CC1CCC(C2CCC(C3CCC(C4NC(c5ccccc5)NC(C5CC=CCC5)C4C4=CCCC=C4)CC3)=C3CCCCC32)C2=C1CCCC2.
What is the InChIKey of 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile?
The InChIKey is OLYFXWDNNMZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N3/c50-32-38-28-29-44(41-21-11-10-20-39(38)41)45-31-30-40(42-22-12-13-23-43(42)45)33-24-26-36(27-25-33)48-46(34-14-4-1-5-15-34)47(35-16-6-2-7-17-35)51-49(52-48)37-18-8-3-9-19-37/h2-4,6,8-9,14-15,18-19,33,35-36,38,43-49,51-52H,1,5,7,10-13,16-17,20-31H2.
What are the key properties of 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile?
4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile has a molecular weight of 696.08 g/mol, XLogP of 11.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 139525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).