4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline

C36H39N — CID 54020177

IUPAC4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C(=CC=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H39N/c1-5-26-37(27-6-2)34-22-20-33(21-23-34)35(30-10-8-7-9-11-30)24-25-36(31-16-12-28(3)13-17-31)32-18-14-29(4)15-19-32/h7-25H,5-6,26-27H2,1-4H3
InChIKeyKYJLVOOMZHZHQV-UHFFFAOYSA-N
MW485.72 g/mol
LogP9.49
Rot. Bonds10

About 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline

4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline (PubChem CID 54020177) has the molecular formula C36H39N and a molecular weight of 485.72 g/mol. Its IUPAC name is 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
PubChem CID54020177
Molecular FormulaC36H39N
Molecular Weight485.72 g/mol
Exact Mass485.31
IUPAC Name4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C(=CC=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H39N/c1-5-26-37(27-6-2)34-22-20-33(21-23-34)35(30-10-8-7-9-11-30)24-25-36(31-16-12-28(3)13-17-31)32-18-14-29(4)15-19-32/h7-25H,5-6,26-27H2,1-4H3
InChIKeyKYJLVOOMZHZHQV-UHFFFAOYSA-N
XLogP9.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994
4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
CID 59084118
N-ethyl-4-[1-[4-[ethyl(methyl)amino]phenyl]-4,4-diphenylbuta-1,3-dienyl]-N-methylaniline
CID 23526005
N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 76569660
N,N-dipropylaniline;ethane
CID 142135231
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 144772716
1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline
CID 142864428
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline?
The IUPAC name of 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline (CID 54020177) is 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline.
What is the SMILES notation for 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline?
The canonical SMILES for 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline is CCCN(CCC)c1ccc(C(=CC=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline?
The InChIKey is KYJLVOOMZHZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N/c1-5-26-37(27-6-2)34-22-20-33(21-23-34)35(30-10-8-7-9-11-30)24-25-36(31-16-12-28(3)13-17-31)32-18-14-29(4)15-19-32/h7-25H,5-6,26-27H2,1-4H3.
What are the key properties of 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline?
4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline has a molecular weight of 485.72 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline is sourced from PubChem (CID 54020177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).