N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline

C54H54N2O — CID 122591806

IUPACN-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline
SMILESCNC(C/C(=C\Cc1ccccc1)c1ccccc1)c1ccc(C2CCC=C(c3ccccc3NC3=CC(C4=CCC5c6ccccc6OC5C4)CC=C3)C2)cc1
InChIInChI=1S/C54H54N2O/c1-55-52(36-44(39-16-6-3-7-17-39)27-26-38-14-4-2-5-15-38)41-30-28-40(29-31-41)42-18-12-20-46(34-42)48-22-8-10-24-51(48)56-47-21-13-19-43(35-47)45-32-33-50-49-23-9-11-25-53(49)57-54(50)37-45/h2-11,13-17,20-25,27-32,35,42-43,50,52,54-56H,12,18-19,26,33-34,36-37H2,1H3/b44-27+
InChIKeyFGJNAWCHTYDBOT-ZSTTVQMRSA-N
MW747.04 g/mol
LogP13.15
Rot. Bonds12

About N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline

N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline (PubChem CID 122591806) has the molecular formula C54H54N2O and a molecular weight of 747.04 g/mol. Its IUPAC name is N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline.

Molecular Properties

Compound NameN-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline
PubChem CID122591806
Molecular FormulaC54H54N2O
Molecular Weight747.04 g/mol
Exact Mass746.42
IUPAC NameN-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline
SMILESCNC(C/C(=C\Cc1ccccc1)c1ccccc1)c1ccc(C2CCC=C(c3ccccc3NC3=CC(C4=CCC5c6ccccc6OC5C4)CC=C3)C2)cc1
InChIInChI=1S/C54H54N2O/c1-55-52(36-44(39-16-6-3-7-17-39)27-26-38-14-4-2-5-15-38)41-30-28-40(29-31-41)42-18-12-20-46(34-42)48-22-8-10-24-51(48)56-47-21-13-19-43(35-47)45-32-33-50-49-23-9-11-25-53(49)57-54(50)37-45/h2-11,13-17,20-25,27-32,35,42-43,50,52,54-56H,12,18-19,26,33-34,36-37H2,1H3/b44-27+
InChIKeyFGJNAWCHTYDBOT-ZSTTVQMRSA-N
XLogP13.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.04
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline?
The IUPAC name of N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline (CID 122591806) is N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline.
What is the SMILES notation for N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline?
The canonical SMILES for N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline is CNC(C/C(=C\Cc1ccccc1)c1ccccc1)c1ccc(C2CCC=C(c3ccccc3NC3=CC(C4=CCC5c6ccccc6OC5C4)CC=C3)C2)cc1.
What is the InChIKey of N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline?
The InChIKey is FGJNAWCHTYDBOT-ZSTTVQMRSA-N. The full InChI is InChI=1S/C54H54N2O/c1-55-52(36-44(39-16-6-3-7-17-39)27-26-38-14-4-2-5-15-38)41-30-28-40(29-31-41)42-18-12-20-46(34-42)48-22-8-10-24-51(48)56-47-21-13-19-43(35-47)45-32-33-50-49-23-9-11-25-53(49)57-54(50)37-45/h2-11,13-17,20-25,27-32,35,42-43,50,52,54-56H,12,18-19,26,33-34,36-37H2,1H3/b44-27+.
What are the key properties of N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline?
N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline has a molecular weight of 747.04 g/mol, XLogP of 13.15, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4,4a,9b-tetrahydrodibenzofuran-3-yl)cyclohexa-1,5-dien-1-yl]-2-[5-[4-[(E)-1-(methylamino)-3,5-diphenylpent-3-enyl]phenyl]cyclohexen-1-yl]aniline is sourced from PubChem (CID 122591806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).