4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine

C51H38N2 — CID 143685187

IUPAC4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1
InChIInChI=1S/C51H38N2/c1-4-12-35(5-2)37-21-25-41(26-22-37)53(42-27-23-38(24-28-42)36-13-7-6-8-14-36)43-31-29-40(30-32-43)52(3)49-34-33-47-45-18-10-16-39-15-9-17-44(50(39)45)46-19-11-20-48(49)51(46)47/h4-34H,1-2H2,3H3/b35-12+
InChIKeyLITRWIIKUMZWHI-RHQFVSDJSA-N
MW678.88 g/mol
LogP14.40
Rot. Bonds9

About 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 143685187) has the molecular formula C51H38N2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID143685187
Molecular FormulaC51H38N2
Molecular Weight678.88 g/mol
Exact Mass678.30
IUPAC Name4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1
InChIInChI=1S/C51H38N2/c1-4-12-35(5-2)37-21-25-41(26-22-37)53(42-27-23-38(24-28-42)36-13-7-6-8-14-36)43-31-29-40(30-32-43)52(3)49-34-33-47-45-18-10-16-39-15-9-17-44(50(39)45)46-19-11-20-48(49)51(46)47/h4-34H,1-2H2,3H3/b35-12+
InChIKeyLITRWIIKUMZWHI-RHQFVSDJSA-N
XLogP14.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine 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 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 143685187) is 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(C)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2)cc1.
What is the InChIKey of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is LITRWIIKUMZWHI-RHQFVSDJSA-N. The full InChI is InChI=1S/C51H38N2/c1-4-12-35(5-2)37-21-25-41(26-22-37)53(42-27-23-38(24-28-42)36-13-7-6-8-14-36)43-31-29-40(30-32-43)52(3)49-34-33-47-45-18-10-16-39-15-9-17-44(50(39)45)46-19-11-20-48(49)51(46)47/h4-34H,1-2H2,3H3/b35-12+.
What are the key properties of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 678.88 g/mol, XLogP of 14.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 143685187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).