2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane

C64H66N4 — CID 144856465

IUPAC2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane
SMILESC=CC=C.CC.NCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Nc1ccccc1Cc1cccc(CNC2=C(C(N)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CCC=C2)c1
InChIInChI=1S/C39H37N3.C19H17N.C4H6.C2H6/c40-37-20-9-7-18-32(37)23-28-12-11-13-29(22-28)27-42-38-21-10-8-19-36(38)39(41)35-25-33(30-14-3-1-4-15-30)24-34(26-35)31-16-5-2-6-17-31;20-14-15-11-18(16-7-3-1-4-8-16)13-19(12-15)17-9-5-2-6-10-17;1-3-4-2;1-2/h1-7,9-18,20-22,24-26,39,42H,8,19,23,27,40-41H2;1-13H,14,20H2;3-4H,1-2H2;1-2H3
InChIKeyMLFZKBWLOKDZLR-UHFFFAOYSA-N
MW891.26 g/mol
LogP15.45
Rot. Bonds13

About 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane

2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane (PubChem CID 144856465) has the molecular formula C64H66N4 and a molecular weight of 891.26 g/mol. Its IUPAC name is 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane.

Molecular Properties

Compound Name2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane
PubChem CID144856465
Molecular FormulaC64H66N4
Molecular Weight891.26 g/mol
Exact Mass890.53
IUPAC Name2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane
SMILESC=CC=C.CC.NCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Nc1ccccc1Cc1cccc(CNC2=C(C(N)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CCC=C2)c1
InChIInChI=1S/C39H37N3.C19H17N.C4H6.C2H6/c40-37-20-9-7-18-32(37)23-28-12-11-13-29(22-28)27-42-38-21-10-8-19-36(38)39(41)35-25-33(30-14-3-1-4-15-30)24-34(26-35)31-16-5-2-6-17-31;20-14-15-11-18(16-7-3-1-4-8-16)13-19(12-15)17-9-5-2-6-10-17;1-3-4-2;1-2/h1-7,9-18,20-22,24-26,39,42H,8,19,23,27,40-41H2;1-13H,14,20H2;3-4H,1-2H2;1-2H3
InChIKeyMLFZKBWLOKDZLR-UHFFFAOYSA-N
XLogP15.45
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.26
LogP ≤ 515.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane 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 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane?
The IUPAC name of 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane (CID 144856465) is 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane.
What is the SMILES notation for 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane?
The canonical SMILES for 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane is C=CC=C.CC.NCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Nc1ccccc1Cc1cccc(CNC2=C(C(N)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CCC=C2)c1.
What is the InChIKey of 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane?
The InChIKey is MLFZKBWLOKDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3.C19H17N.C4H6.C2H6/c40-37-20-9-7-18-32(37)23-28-12-11-13-29(22-28)27-42-38-21-10-8-19-36(38)39(41)35-25-33(30-14-3-1-4-15-30)24-34(26-35)31-16-5-2-6-17-31;20-14-15-11-18(16-7-3-1-4-8-16)13-19(12-15)17-9-5-2-6-10-17;1-3-4-2;1-2/h1-7,9-18,20-22,24-26,39,42H,8,19,23,27,40-41H2;1-13H,14,20H2;3-4H,1-2H2;1-2H3.
What are the key properties of 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane?
2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane has a molecular weight of 891.26 g/mol, XLogP of 15.45, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[2-[amino-(3,5-diphenylphenyl)methyl]cyclohexa-1,5-dien-1-yl]amino]methyl]phenyl]methyl]aniline;buta-1,3-diene;(3,5-diphenylphenyl)methanamine;ethane is sourced from PubChem (CID 144856465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).