N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline

C42H31N — CID 126630309

IUPACN-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESC#CC#Cc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C42H31N/c1-2-3-14-37-23-29-40(30-24-37)43(41-31-25-38(26-32-41)21-12-10-19-35-15-6-4-7-16-35)42-33-27-39(28-34-42)22-13-11-20-36-17-8-5-9-18-36/h1,4-13,15-34H/b19-10+,20-11+,21-12+,22-13+
InChIKeyKYLSYRVXPKLCRC-XDBRDGRUSA-N
MW549.72 g/mol
LogP10.59
Rot. Bonds9

About N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline

N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (PubChem CID 126630309) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.

Molecular Properties

Compound NameN-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
PubChem CID126630309
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC NameN-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESC#CC#Cc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C42H31N/c1-2-3-14-37-23-29-40(30-24-37)43(41-31-25-38(26-32-41)21-12-10-19-35-15-6-4-7-16-35)42-33-27-39(28-34-42)22-13-11-20-36-17-8-5-9-18-36/h1,4-13,15-34H/b19-10+,20-11+,21-12+,22-13+
InChIKeyKYLSYRVXPKLCRC-XDBRDGRUSA-N
XLogP10.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The IUPAC name of N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (CID 126630309) is N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.
What is the SMILES notation for N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The canonical SMILES for N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is C#CC#Cc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The InChIKey is KYLSYRVXPKLCRC-XDBRDGRUSA-N. The full InChI is InChI=1S/C42H31N/c1-2-3-14-37-23-29-40(30-24-37)43(41-31-25-38(26-32-41)21-12-10-19-35-15-6-4-7-16-35)42-33-27-39(28-34-42)22-13-11-20-36-17-8-5-9-18-36/h1,4-13,15-34H/b19-10+,20-11+,21-12+,22-13+.
What are the key properties of N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline has a molecular weight of 549.72 g/mol, XLogP of 10.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is sourced from PubChem (CID 126630309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).