N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine

C54H73N — CID 67951519

IUPACN-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine
SMILESCCCC/C=C(\CC)C1=CCC(C2=C3C=CCCC3C(/C(C)=C/CC(CNC3C=CC=CC3)C3=CCC(C4C=CCCC4)C4=C3C=CCC4)CC2)CC(C)=C1
InChIInChI=1S/C54H73N/c1-5-7-10-19-41(6-2)43-30-31-44(37-39(3)36-43)49-33-32-47(51-24-15-16-26-53(49)51)40(4)28-29-45(38-55-46-22-13-9-14-23-46)50-35-34-48(42-20-11-8-12-21-42)52-25-17-18-27-54(50)52/h9,11,13-14,16,18-20,22,26-28,30,35-36,42,44-48,51,55H,5-8,10,12,15,17,21,23-25,29,31-34,37-38H2,1-4H3/b40-28+,41-19+
InChIKeyFSPRUZIBGOEIAA-STVBDIGJSA-N
MW736.19 g/mol
LogP14.84
Rot. Bonds14

About N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine

N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine (PubChem CID 67951519) has the molecular formula C54H73N and a molecular weight of 736.19 g/mol. Its IUPAC name is N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine
PubChem CID67951519
Molecular FormulaC54H73N
Molecular Weight736.19 g/mol
Exact Mass735.57
IUPAC NameN-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine
SMILESCCCC/C=C(\CC)C1=CCC(C2=C3C=CCCC3C(/C(C)=C/CC(CNC3C=CC=CC3)C3=CCC(C4C=CCCC4)C4=C3C=CCC4)CC2)CC(C)=C1
InChIInChI=1S/C54H73N/c1-5-7-10-19-41(6-2)43-30-31-44(37-39(3)36-43)49-33-32-47(51-24-15-16-26-53(49)51)40(4)28-29-45(38-55-46-22-13-9-14-23-46)50-35-34-48(42-20-11-8-12-21-42)52-25-17-18-27-54(50)52/h9,11,13-14,16,18-20,22,26-28,30,35-36,42,44-48,51,55H,5-8,10,12,15,17,21,23-25,29,31-34,37-38H2,1-4H3/b40-28+,41-19+
InChIKeyFSPRUZIBGOEIAA-STVBDIGJSA-N
XLogP14.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.19
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine (CID 67951519) is N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine is CCCC/C=C(\CC)C1=CCC(C2=C3C=CCCC3C(/C(C)=C/CC(CNC3C=CC=CC3)C3=CCC(C4C=CCCC4)C4=C3C=CCC4)CC2)CC(C)=C1.
What is the InChIKey of N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is FSPRUZIBGOEIAA-STVBDIGJSA-N. The full InChI is InChI=1S/C54H73N/c1-5-7-10-19-41(6-2)43-30-31-44(37-39(3)36-43)49-33-32-47(51-24-15-16-26-53(49)51)40(4)28-29-45(38-55-46-22-13-9-14-23-46)50-35-34-48(42-20-11-8-12-21-42)52-25-17-18-27-54(50)52/h9,11,13-14,16,18-20,22,26-28,30,35-36,42,44-48,51,55H,5-8,10,12,15,17,21,23-25,29,31-34,37-38H2,1-4H3/b40-28+,41-19+.
What are the key properties of N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine?
N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 736.19 g/mol, XLogP of 14.84, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-cyclohex-2-en-1-yl-3,4,5,6-tetrahydronaphthalen-1-yl)-5-[4-[3-methyl-5-[(E)-oct-3-en-3-yl]cyclohepta-3,5-dien-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-4-enyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).