N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline

C55H72N2 — CID 139493545

IUPACN-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline
SMILESCC1CCCCC1N(c1cccc([C@@H]2CC=CCC2)c1)C1C=CC(C2=CCC(C3CCC(N(C4=CC(C5=CCCC=C5)CC=C4)C4CC=CCC4)CC3)C=C2)CC1
InChIInChI=1S/C55H72N2/c1-41-15-11-12-26-55(41)57(54-25-14-21-49(40-54)43-18-7-3-8-19-43)52-37-33-47(34-38-52)45-29-27-44(28-30-45)46-31-35-51(36-32-46)56(50-22-9-4-10-23-50)53-24-13-20-48(39-53)42-16-5-2-6-17-42/h3-5,7,9,13-14,16-17,21,24-25,27,29-30,33,37,39-41,43-44,46-48,50-52,55H,2,6,8,10-12,15,18-20,22-23,26,28,31-32,34-36,38H2,1H3/t41?,43-,44?,46?,47?,48?,50?,51?,52?,55?/m1/s1
InChIKeySRTWKWBNKKTDNB-RTDAVNOSSA-N
MW761.20 g/mol
LogP14.44
Rot. Bonds10

About N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline

N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline (PubChem CID 139493545) has the molecular formula C55H72N2 and a molecular weight of 761.20 g/mol. Its IUPAC name is N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline.

Molecular Properties

Compound NameN-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline
PubChem CID139493545
Molecular FormulaC55H72N2
Molecular Weight761.20 g/mol
Exact Mass760.57
IUPAC NameN-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline
SMILESCC1CCCCC1N(c1cccc([C@@H]2CC=CCC2)c1)C1C=CC(C2=CCC(C3CCC(N(C4=CC(C5=CCCC=C5)CC=C4)C4CC=CCC4)CC3)C=C2)CC1
InChIInChI=1S/C55H72N2/c1-41-15-11-12-26-55(41)57(54-25-14-21-49(40-54)43-18-7-3-8-19-43)52-37-33-47(34-38-52)45-29-27-44(28-30-45)46-31-35-51(36-32-46)56(50-22-9-4-10-23-50)53-24-13-20-48(39-53)42-16-5-2-6-17-42/h3-5,7,9,13-14,16-17,21,24-25,27,29-30,33,37,39-41,43-44,46-48,50-52,55H,2,6,8,10-12,15,18-20,22-23,26,28,31-32,34-36,38H2,1H3/t41?,43-,44?,46?,47?,48?,50?,51?,52?,55?/m1/s1
InChIKeySRTWKWBNKKTDNB-RTDAVNOSSA-N
XLogP14.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.20
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline?
The IUPAC name of N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline (CID 139493545) is N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline.
What is the SMILES notation for N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline?
The canonical SMILES for N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline is CC1CCCCC1N(c1cccc([C@@H]2CC=CCC2)c1)C1C=CC(C2=CCC(C3CCC(N(C4=CC(C5=CCCC=C5)CC=C4)C4CC=CCC4)CC3)C=C2)CC1.
What is the InChIKey of N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline?
The InChIKey is SRTWKWBNKKTDNB-RTDAVNOSSA-N. The full InChI is InChI=1S/C55H72N2/c1-41-15-11-12-26-55(41)57(54-25-14-21-49(40-54)43-18-7-3-8-19-43)52-37-33-47(34-38-52)45-29-27-44(28-30-45)46-31-35-51(36-32-46)56(50-22-9-4-10-23-50)53-24-13-20-48(39-53)42-16-5-2-6-17-42/h3-5,7,9,13-14,16-17,21,24-25,27,29-30,33,37,39-41,43-44,46-48,50-52,55H,2,6,8,10-12,15,18-20,22-23,26,28,31-32,34-36,38H2,1H3/t41?,43-,44?,46?,47?,48?,50?,51?,52?,55?/m1/s1.
What are the key properties of N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline?
N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline has a molecular weight of 761.20 g/mol, XLogP of 14.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline is sourced from PubChem (CID 139493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).