N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine

C39H51N — CID 130349310

IUPACN-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine
SMILESCC1(C)C2=C(C=CCC2)C2CC=CC(C3C=C(/C=N/CC4=CC5C=CCCC5CC4)CC(C4CC=CCC4)C3)C21
InChIInChI=1S/C39H51N/c1-39(2)37-18-9-8-15-35(37)36-17-10-16-34(38(36)39)33-23-28(22-32(24-33)29-11-4-3-5-12-29)26-40-25-27-19-20-30-13-6-7-14-31(30)21-27/h3-4,7-8,10,14-16,21,23,26,29-34,36,38H,5-6,9,11-13,17-20,22,24-25H2,1-2H3/b40-26+
InChIKeyXTBNQXKYFCYLCV-IHELAITMSA-N
MW533.84 g/mol
LogP10.16
Rot. Bonds5

About N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine

N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine (PubChem CID 130349310) has the molecular formula C39H51N and a molecular weight of 533.84 g/mol. Its IUPAC name is N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine.

Molecular Properties

Compound NameN-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine
PubChem CID130349310
Molecular FormulaC39H51N
Molecular Weight533.84 g/mol
Exact Mass533.40
IUPAC NameN-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine
SMILESCC1(C)C2=C(C=CCC2)C2CC=CC(C3C=C(/C=N/CC4=CC5C=CCCC5CC4)CC(C4CC=CCC4)C3)C21
InChIInChI=1S/C39H51N/c1-39(2)37-18-9-8-15-35(37)36-17-10-16-34(38(36)39)33-23-28(22-32(24-33)29-11-4-3-5-12-29)26-40-25-27-19-20-30-13-6-7-14-31(30)21-27/h3-4,7-8,10,14-16,21,23,26,29-34,36,38H,5-6,9,11-13,17-20,22,24-25H2,1-2H3/b40-26+
InChIKeyXTBNQXKYFCYLCV-IHELAITMSA-N
XLogP10.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine?
The IUPAC name of N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine (CID 130349310) is N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine.
What is the SMILES notation for N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine?
The canonical SMILES for N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine is CC1(C)C2=C(C=CCC2)C2CC=CC(C3C=C(/C=N/CC4=CC5C=CCCC5CC4)CC(C4CC=CCC4)C3)C21.
What is the InChIKey of N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine?
The InChIKey is XTBNQXKYFCYLCV-IHELAITMSA-N. The full InChI is InChI=1S/C39H51N/c1-39(2)37-18-9-8-15-35(37)36-17-10-16-34(38(36)39)33-23-28(22-32(24-33)29-11-4-3-5-12-29)26-40-25-27-19-20-30-13-6-7-14-31(30)21-27/h3-4,7-8,10,14-16,21,23,26,29-34,36,38H,5-6,9,11-13,17-20,22,24-25H2,1-2H3/b40-26+.
What are the key properties of N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine?
N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine has a molecular weight of 533.84 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine is sourced from PubChem (CID 130349310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).