N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine

C46H64N2 — CID 130390572

IUPACN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(N(C2=CCC(C)CC2)C2=CC[C@@H](C3(C4=CC=C(N([C@@H]5CC=C(C)CC5)[C@H]5C=CC(C)=CC5)CC4)CCCCC3)CC2)C=C1
InChIInChI=1S/C46H64N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-10,12-13,16,20,24,26,28,30,37,39-42H,5-7,11,14-15,17-19,21-23,25,27,29,31-33H2,1-4H3/t37?,39-,40+,41-,42?/m1/s1
InChIKeyDSAIVAJRWJAXAY-NXTVSMOESA-N
MW645.03 g/mol
LogP12.58
Rot. Bonds8

About N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine

N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 130390572) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine
PubChem CID130390572
Molecular FormulaC46H64N2
Molecular Weight645.03 g/mol
Exact Mass644.51
IUPAC NameN-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(N(C2=CCC(C)CC2)C2=CC[C@@H](C3(C4=CC=C(N([C@@H]5CC=C(C)CC5)[C@H]5C=CC(C)=CC5)CC4)CCCCC3)CC2)C=C1
InChIInChI=1S/C46H64N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-10,12-13,16,20,24,26,28,30,37,39-42H,5-7,11,14-15,17-19,21-23,25,27,29,31-33H2,1-4H3/t37?,39-,40+,41-,42?/m1/s1
InChIKeyDSAIVAJRWJAXAY-NXTVSMOESA-N
XLogP12.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-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 N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine (CID 130390572) is N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine is CC1=CCC(N(C2=CCC(C)CC2)C2=CC[C@@H](C3(C4=CC=C(N([C@@H]5CC=C(C)CC5)[C@H]5C=CC(C)=CC5)CC4)CCCCC3)CC2)C=C1.
What is the InChIKey of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is DSAIVAJRWJAXAY-NXTVSMOESA-N. The full InChI is InChI=1S/C46H64N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-10,12-13,16,20,24,26,28,30,37,39-42H,5-7,11,14-15,17-19,21-23,25,27,29,31-33H2,1-4H3/t37?,39-,40+,41-,42?/m1/s1.
What are the key properties of N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine?
N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 645.03 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130390572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).