N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine

C49H63NO — CID 139493426

IUPACN-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N(C2=CCC(C3=CC(C4CCCC5C4OC4C(C6C=CCCC6)=CCC[C@H]45)=CCC3)CC2)c2ccccc2)C=CC1C1CCCCC1
InChIInChI=1S/C49H63NO/c1-34-32-42(30-31-43(34)36-14-5-2-6-15-36)50(40-20-9-4-10-21-40)41-28-26-35(27-29-41)38-18-11-19-39(33-38)45-23-13-25-47-46-24-12-22-44(48(46)51-49(45)47)37-16-7-3-8-17-37/h4,7,9-10,16,19-22,28,30-37,43,45-49H,2-3,5-6,8,11-15,17-18,23-27,29H2,1H3/t34?,35?,37?,43?,45?,46-,47?,48?,49?/m0/s1
InChIKeyJRXFWTHYZOSAIV-NYJIARLTSA-N
MW682.05 g/mol
LogP12.99
Rot. Bonds7

About N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine

N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine (PubChem CID 139493426) has the molecular formula C49H63NO and a molecular weight of 682.05 g/mol. Its IUPAC name is N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine
PubChem CID139493426
Molecular FormulaC49H63NO
Molecular Weight682.05 g/mol
Exact Mass681.49
IUPAC NameN-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N(C2=CCC(C3=CC(C4CCCC5C4OC4C(C6C=CCCC6)=CCC[C@H]45)=CCC3)CC2)c2ccccc2)C=CC1C1CCCCC1
InChIInChI=1S/C49H63NO/c1-34-32-42(30-31-43(34)36-14-5-2-6-15-36)50(40-20-9-4-10-21-40)41-28-26-35(27-29-41)38-18-11-19-39(33-38)45-23-13-25-47-46-24-12-22-44(48(46)51-49(45)47)37-16-7-3-8-17-37/h4,7,9-10,16,19-22,28,30-37,43,45-49H,2-3,5-6,8,11-15,17-18,23-27,29H2,1H3/t34?,35?,37?,43?,45?,46-,47?,48?,49?/m0/s1
InChIKeyJRXFWTHYZOSAIV-NYJIARLTSA-N
XLogP12.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.05
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine (CID 139493426) is N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine is CC1C=C(N(C2=CCC(C3=CC(C4CCCC5C4OC4C(C6C=CCCC6)=CCC[C@H]45)=CCC3)CC2)c2ccccc2)C=CC1C1CCCCC1.
What is the InChIKey of N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine?
The InChIKey is JRXFWTHYZOSAIV-NYJIARLTSA-N. The full InChI is InChI=1S/C49H63NO/c1-34-32-42(30-31-43(34)36-14-5-2-6-15-36)50(40-20-9-4-10-21-40)41-28-26-35(27-29-41)38-18-11-19-39(33-38)45-23-13-25-47-46-24-12-22-44(48(46)51-49(45)47)37-16-7-3-8-17-37/h4,7,9-10,16,19-22,28,30-37,43,45-49H,2-3,5-6,8,11-15,17-18,23-27,29H2,1H3/t34?,35?,37?,43?,45?,46-,47?,48?,49?/m0/s1.
What are the key properties of N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine?
N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine has a molecular weight of 682.05 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(9aS)-6-cyclohex-2-en-1-yl-1,2,3,4,4a,5a,8,9,9a,9b-decahydrodibenzofuran-4-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methyl-N-phenylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139493426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).