2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine

C45H56N2 — CID 89352868

IUPAC2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine
SMILESC=C(C)CC(CCC)C1=C2CCC=CC2=C(C2=CC3=CC=C(N(C4=C(NC)CCC=C4)C4C=CC=CC4)CC3CC2)C2CCCC=C12
InChIInChI=1S/C45H56N2/c1-5-15-34(28-31(2)3)44-38-18-9-11-20-40(38)45(41-21-12-10-19-39(41)44)35-25-24-33-30-37(27-26-32(33)29-35)47(36-16-7-6-8-17-36)43-23-14-13-22-42(43)46-4/h6-8,11,14,16,19-20,23,26-27,29,33-34,36,41,46H,2,5,9-10,12-13,15,17-18,21-22,24-25,28,30H2,1,3-4H3
InChIKeySIYHMXVYWALUHQ-UHFFFAOYSA-N
MW624.96 g/mol
LogP11.57
Rot. Bonds10

About 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine

2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine (PubChem CID 89352868) has the molecular formula C45H56N2 and a molecular weight of 624.96 g/mol. Its IUPAC name is 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine
PubChem CID89352868
Molecular FormulaC45H56N2
Molecular Weight624.96 g/mol
Exact Mass624.44
IUPAC Name2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine
SMILESC=C(C)CC(CCC)C1=C2CCC=CC2=C(C2=CC3=CC=C(N(C4=C(NC)CCC=C4)C4C=CC=CC4)CC3CC2)C2CCCC=C12
InChIInChI=1S/C45H56N2/c1-5-15-34(28-31(2)3)44-38-18-9-11-20-40(38)45(41-21-12-10-19-39(41)44)35-25-24-33-30-37(27-26-32(33)29-35)47(36-16-7-6-8-17-36)43-23-14-13-22-42(43)46-4/h6-8,11,14,16,19-20,23,26-27,29,33-34,36,41,46H,2,5,9-10,12-13,15,17-18,21-22,24-25,28,30H2,1,3-4H3
InChIKeySIYHMXVYWALUHQ-UHFFFAOYSA-N
XLogP11.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine with MolForge

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Related Compounds

N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine
CID 89531102
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
CID 166648067
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
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
(6Z,8Z)-N-[2-[5-ethyl-1-[4-[(1E,3Z)-2-fluoro-8-methylcycloocta-1,3,6-trien-1-yl]but-1-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpent-4-en-2-yl]-2,5,7-trimethylundeca-1,6,8-trien-3-amine
CID 143334470
4-Methyl-6-(3-methylbut-1-en-2-yl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505348
4-Methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505350
4,5-Dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505351
4-Methyl-6-propyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505363
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505365
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368
4-Methyl-5-propan-2-yl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505369

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine (CID 89352868) is 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine is C=C(C)CC(CCC)C1=C2CCC=CC2=C(C2=CC3=CC=C(N(C4=C(NC)CCC=C4)C4C=CC=CC4)CC3CC2)C2CCCC=C12.
What is the InChIKey of 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine?
The InChIKey is SIYHMXVYWALUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2/c1-5-15-34(28-31(2)3)44-38-18-9-11-20-40(38)45(41-21-12-10-19-39(41)44)35-25-24-33-30-37(27-26-32(33)29-35)47(36-16-7-6-8-17-36)43-23-14-13-22-42(43)46-4/h6-8,11,14,16,19-20,23,26-27,29,33-34,36,41,46H,2,5,9-10,12-13,15,17-18,21-22,24-25,28,30H2,1,3-4H3.
What are the key properties of 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine?
2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine has a molecular weight of 624.96 g/mol, XLogP of 11.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-2,4-dien-1-yl-1-N-methyl-2-N-[6-[10-(2-methylhept-1-en-4-yl)-1,2,3,5,6,9a-hexahydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]cyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 89352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).