1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine

C58H51N3 — CID 155275029

IUPAC1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESCC1C=C(N(c2ccccc2)c2ccccc2)C=CC1N(c1ccc(C(CCc2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H51N3/c1-45-44-56(60(51-28-16-6-17-29-51)52-30-18-7-19-31-52)41-43-58(45)61(55-39-37-53(38-40-55)59(49-24-12-4-13-25-49)50-26-14-5-15-27-50)54-35-33-48(34-36-54)57(47-22-10-3-11-23-47)42-32-46-20-8-2-9-21-46/h2-31,33-41,43-45,57-58H,32,42H2,1H3
InChIKeyBUVUTZBIKKRNHH-UHFFFAOYSA-N
MW790.07 g/mol
LogP15.36
Rot. Bonds14

About 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine

1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 155275029) has the molecular formula C58H51N3 and a molecular weight of 790.07 g/mol. Its IUPAC name is 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID155275029
Molecular FormulaC58H51N3
Molecular Weight790.07 g/mol
Exact Mass789.41
IUPAC Name1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESCC1C=C(N(c2ccccc2)c2ccccc2)C=CC1N(c1ccc(C(CCc2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H51N3/c1-45-44-56(60(51-28-16-6-17-29-51)52-30-18-7-19-31-52)41-43-58(45)61(55-39-37-53(38-40-55)59(49-24-12-4-13-25-49)50-26-14-5-15-27-50)54-35-33-48(34-36-54)57(47-22-10-3-11-23-47)42-32-46-20-8-2-9-21-46/h2-31,33-41,43-45,57-58H,32,42H2,1H3
InChIKeyBUVUTZBIKKRNHH-UHFFFAOYSA-N
XLogP15.36
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.07
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine (CID 155275029) is 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine is CC1C=C(N(c2ccccc2)c2ccccc2)C=CC1N(c1ccc(C(CCc2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is BUVUTZBIKKRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N3/c1-45-44-56(60(51-28-16-6-17-29-51)52-30-18-7-19-31-52)41-43-58(45)61(55-39-37-53(38-40-55)59(49-24-12-4-13-25-49)50-26-14-5-15-27-50)54-35-33-48(34-36-54)57(47-22-10-3-11-23-47)42-32-46-20-8-2-9-21-46/h2-31,33-41,43-45,57-58H,32,42H2,1H3.
What are the key properties of 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine?
1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 790.07 g/mol, XLogP of 15.36, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1,3-diphenylpropyl)phenyl]-1-N-[6-methyl-4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]-4-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 155275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).