aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene

C58H53N — CID 144868288

IUPACaniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene
SMILESC[C@H](CC(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Nc1ccccc1.c1ccccc1
InChIInChI=1S/C46H40.C6H7N.C6H6/c1-34(35-17-19-42(20-18-35)43-23-21-39(22-24-43)36-11-5-2-6-12-36)33-46(44-29-25-40(26-30-44)37-13-7-3-8-14-37)45-31-27-41(28-32-45)38-15-9-4-10-16-38;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-3,5-9,11-32,34,46H,4,10,33H2,1H3;1-5H,7H2;1-6H/t34-,46?;;/m1../s1
InChIKeyUCCKWTDSBDXOFX-IVGNUDPPSA-N
MW764.07 g/mol
LogP15.70
Rot. Bonds9

About aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene

aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene (PubChem CID 144868288) has the molecular formula C58H53N and a molecular weight of 764.07 g/mol. Its IUPAC name is aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Nameaniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene
PubChem CID144868288
Molecular FormulaC58H53N
Molecular Weight764.07 g/mol
Exact Mass763.42
IUPAC Nameaniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene
SMILESC[C@H](CC(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Nc1ccccc1.c1ccccc1
InChIInChI=1S/C46H40.C6H7N.C6H6/c1-34(35-17-19-42(20-18-35)43-23-21-39(22-24-43)36-11-5-2-6-12-36)33-46(44-29-25-40(26-30-44)37-13-7-3-8-14-37)45-31-27-41(28-32-45)38-15-9-4-10-16-38;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-3,5-9,11-32,34,46H,4,10,33H2,1H3;1-5H,7H2;1-6H/t34-,46?;;/m1../s1
InChIKeyUCCKWTDSBDXOFX-IVGNUDPPSA-N
XLogP15.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene?
The IUPAC name of aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene (CID 144868288) is aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene.
What is the SMILES notation for aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene?
The canonical SMILES for aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene is C[C@H](CC(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.Nc1ccccc1.c1ccccc1.
What is the InChIKey of aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene?
The InChIKey is UCCKWTDSBDXOFX-IVGNUDPPSA-N. The full InChI is InChI=1S/C46H40.C6H7N.C6H6/c1-34(35-17-19-42(20-18-35)43-23-21-39(22-24-43)36-11-5-2-6-12-36)33-46(44-29-25-40(26-30-44)37-13-7-3-8-14-37)45-31-27-41(28-32-45)38-15-9-4-10-16-38;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2-3,5-9,11-32,34,46H,4,10,33H2,1H3;1-5H,7H2;1-6H/t34-,46?;;/m1../s1.
What are the key properties of aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene?
aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene has a molecular weight of 764.07 g/mol, XLogP of 15.70, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 144868288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).