2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine

C48H51N — CID 173364874

IUPAC2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
SMILESCC1/C=C\C=C/C/C(C2=CC(C3C=CC=NC3C3C=CC=CC3)=CCC2)=c2/ccccc2=C1C1=c2cccc(C3CCCCC3)c2=CCC1
InChIInChI=1S/C48H51N/c1-34-17-5-2-10-24-40(37-22-13-23-38(33-37)41-31-16-32-49-48(41)36-20-8-4-9-21-36)43-25-11-12-26-45(43)47(34)46-30-15-28-42-39(27-14-29-44(42)46)35-18-6-3-7-19-35/h2,4-5,8-12,14,16-17,20,23,25-29,31-36,41,48H,3,6-7,13,15,18-19,21-22,24,30H2,1H3/b10-2-,17-5-,43-40+,47-45?
InChIKeyHIXPHJBIISEFSY-MFXMHJTMSA-N
MW641.94 g/mol
LogP9.02
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine

2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine (PubChem CID 173364874) has the molecular formula C48H51N and a molecular weight of 641.94 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
PubChem CID173364874
Molecular FormulaC48H51N
Molecular Weight641.94 g/mol
Exact Mass641.40
IUPAC Name2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
SMILESCC1/C=C\C=C/C/C(C2=CC(C3C=CC=NC3C3C=CC=CC3)=CCC2)=c2/ccccc2=C1C1=c2cccc(C3CCCCC3)c2=CCC1
InChIInChI=1S/C48H51N/c1-34-17-5-2-10-24-40(37-22-13-23-38(33-37)41-31-16-32-49-48(41)36-20-8-4-9-21-36)43-25-11-12-26-45(43)47(34)46-30-15-28-42-39(27-14-29-44(42)46)35-18-6-3-7-19-35/h2,4-5,8-12,14,16-17,20,23,25-29,31-36,41,48H,3,6-7,13,15,18-19,21-22,24,30H2,1H3/b10-2-,17-5-,43-40+,47-45?
InChIKeyHIXPHJBIISEFSY-MFXMHJTMSA-N
XLogP9.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine (CID 173364874) is 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine is CC1/C=C\C=C/C/C(C2=CC(C3C=CC=NC3C3C=CC=CC3)=CCC2)=c2/ccccc2=C1C1=c2cccc(C3CCCCC3)c2=CCC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine?
The InChIKey is HIXPHJBIISEFSY-MFXMHJTMSA-N. The full InChI is InChI=1S/C48H51N/c1-34-17-5-2-10-24-40(37-22-13-23-38(33-37)41-31-16-32-49-48(41)36-20-8-4-9-21-36)43-25-11-12-26-45(43)47(34)46-30-15-28-42-39(27-14-29-44(42)46)35-18-6-3-7-19-35/h2,4-5,8-12,14,16-17,20,23,25-29,31-36,41,48H,3,6-7,13,15,18-19,21-22,24,30H2,1H3/b10-2-,17-5-,43-40+,47-45?.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine?
2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine has a molecular weight of 641.94 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-3-[5-[(7Z,9Z,12E)-5-(5-cyclohexyl-2,3-dihydronaphthalen-1-yl)-6-methyl-6,11-dihydrobenzo[10]annulen-12-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine is sourced from PubChem (CID 173364874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).