1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine

C60H50N4 — CID 143746563

IUPAC1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
SMILESC1=CCC(N(c2ccc(-c3ccc(N(c4ccccc4)C4C=CC(N(c5ccccc5)c5ccccc5)=CC4)cc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)C=C1
InChIInChI=1S/C60H50N4/c1-7-19-49(20-8-1)61(50-21-9-2-10-22-50)57-39-43-59(44-40-57)63(53-27-15-5-16-28-53)55-35-31-47(32-36-55)48-33-37-56(38-34-48)64(54-29-17-6-18-30-54)60-45-41-58(42-46-60)62(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-29,31-43,45-46,54,59H,30,44H2
InChIKeyREYSHVSKILXTQB-UHFFFAOYSA-N
MW827.09 g/mol
LogP16.03
Rot. Bonds13

About 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine

1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine (PubChem CID 143746563) has the molecular formula C60H50N4 and a molecular weight of 827.09 g/mol. Its IUPAC name is 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
PubChem CID143746563
Molecular FormulaC60H50N4
Molecular Weight827.09 g/mol
Exact Mass826.40
IUPAC Name1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
SMILESC1=CCC(N(c2ccc(-c3ccc(N(c4ccccc4)C4C=CC(N(c5ccccc5)c5ccccc5)=CC4)cc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)C=C1
InChIInChI=1S/C60H50N4/c1-7-19-49(20-8-1)61(50-21-9-2-10-22-50)57-39-43-59(44-40-57)63(53-27-15-5-16-28-53)55-35-31-47(32-36-55)48-33-37-56(38-34-48)64(54-29-17-6-18-30-54)60-45-41-58(42-46-60)62(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-29,31-43,45-46,54,59H,30,44H2
InChIKeyREYSHVSKILXTQB-UHFFFAOYSA-N
XLogP16.03
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine (CID 143746563) is 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine is C1=CCC(N(c2ccc(-c3ccc(N(c4ccccc4)C4C=CC(N(c5ccccc5)c5ccccc5)=CC4)cc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)C=C1.
What is the InChIKey of 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine?
The InChIKey is REYSHVSKILXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N4/c1-7-19-49(20-8-1)61(50-21-9-2-10-22-50)57-39-43-59(44-40-57)63(53-27-15-5-16-28-53)55-35-31-47(32-36-55)48-33-37-56(38-34-48)64(54-29-17-6-18-30-54)60-45-41-58(42-46-60)62(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-29,31-43,45-46,54,59H,30,44H2.
What are the key properties of 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine?
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine has a molecular weight of 827.09 g/mol, XLogP of 16.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 143746563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).