4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine

C49H70N2 — CID 139493380

IUPAC4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine
SMILESCC1(C2=C(N(C3C=CCCC3)C3C=C[C@@H](C4CC=CCC4)CC3)CCCC2)CCCC=C1N(C1C=CC(C2=CCCCC2)=CC1)C1CCCCC1
InChIInChI=1S/C49H70N2/c1-49(37-17-16-28-48(49)51(43-24-12-5-13-25-43)45-35-31-41(32-36-45)39-20-8-3-9-21-39)46-26-14-15-27-47(46)50(42-22-10-4-11-23-42)44-33-29-40(30-34-44)38-18-6-2-7-19-38/h2,6,10,20,22,28-29,31-33,35,38,40,42-45H,3-5,7-9,11-19,21,23-27,30,34,36-37H2,1H3/t38?,40-,42?,44?,45?,49?/m1/s1
InChIKeyZRALMGPKYAIPQO-UKCRPVEYSA-N
MW687.11 g/mol
LogP13.38
Rot. Bonds9

About 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine

4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine (PubChem CID 139493380) has the molecular formula C49H70N2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine
PubChem CID139493380
Molecular FormulaC49H70N2
Molecular Weight687.11 g/mol
Exact Mass686.55
IUPAC Name4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine
SMILESCC1(C2=C(N(C3C=CCCC3)C3C=C[C@@H](C4CC=CCC4)CC3)CCCC2)CCCC=C1N(C1C=CC(C2=CCCCC2)=CC1)C1CCCCC1
InChIInChI=1S/C49H70N2/c1-49(37-17-16-28-48(49)51(43-24-12-5-13-25-43)45-35-31-41(32-36-45)39-20-8-3-9-21-39)46-26-14-15-27-47(46)50(42-22-10-4-11-23-42)44-33-29-40(30-34-44)38-18-6-2-7-19-38/h2,6,10,20,22,28-29,31-33,35,38,40,42-45H,3-5,7-9,11-19,21,23-27,30,34,36-37H2,1H3/t38?,40-,42?,44?,45?,49?/m1/s1
InChIKeyZRALMGPKYAIPQO-UKCRPVEYSA-N
XLogP13.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
CID 89017119
N-cyclohexa-1,3-dien-1-yl-7-(cyclohexen-1-yl)-7-cyclohex-3-en-1-yl-N-(9,9-dimethyl-1,2,3,4,4b,8a-hexahydrofluoren-2-yl)-4-fluoro-3,4,5,6,7a,8,11,11a-octahydrobenzo[g]fluoren-9-amine
CID 137504956
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
9-N-[(6R)-3-fluoro-7-bicyclo[4.1.0]heptanyl]-9-N-(4-fluorocyclohexen-1-yl)-2-N-(4-fluorocyclohex-2-en-1-yl)-2-N-(4-fluorocyclohexyl)-14,14-dimethyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163619762
2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163784101
5,20-Dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
CID 123486950
3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine
CID 170603196
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
CID 58121857
1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
CID 59524005
6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine
CID 67951351
N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
CID 67951483
7-[3-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-6-(aminomethyl)-8-N-cyclohexa-1,3-dien-1-yl-2-ethylnonane-1,8-diamine
CID 67951615

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine (CID 139493380) is 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine is CC1(C2=C(N(C3C=CCCC3)C3C=C[C@@H](C4CC=CCC4)CC3)CCCC2)CCCC=C1N(C1C=CC(C2=CCCCC2)=CC1)C1CCCCC1.
What is the InChIKey of 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine?
The InChIKey is ZRALMGPKYAIPQO-UKCRPVEYSA-N. The full InChI is InChI=1S/C49H70N2/c1-49(37-17-16-28-48(49)51(43-24-12-5-13-25-43)45-35-31-41(32-36-45)39-20-8-3-9-21-39)46-26-14-15-27-47(46)50(42-22-10-4-11-23-42)44-33-29-40(30-34-44)38-18-6-2-7-19-38/h2,6,10,20,22,28-29,31-33,35,38,40,42-45H,3-5,7-9,11-19,21,23-27,30,34,36-37H2,1H3/t38?,40-,42?,44?,45?,49?/m1/s1.
What are the key properties of 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine?
4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine has a molecular weight of 687.11 g/mol, XLogP of 13.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 139493380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).