4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

C68H61N3 — CID 58782689

IUPAC4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESCCC(CCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H61N3/c1-3-53(55-36-38-58(39-37-55)68(56-22-10-4-11-23-56)57-24-12-5-13-25-57)35-34-52(2)54-40-42-63(43-41-54)71(66-48-44-64(45-49-66)69(59-26-14-6-15-27-59)60-28-16-7-17-29-60)67-50-46-65(47-51-67)70(61-30-18-8-19-31-61)62-32-20-9-21-33-62/h4-33,36-53,68H,3,34-35H2,1-2H3
InChIKeyUDMLTXSRPMGSSR-UHFFFAOYSA-N
MW920.26 g/mol
LogP19.35
Rot. Bonds18

About 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 58782689) has the molecular formula C68H61N3 and a molecular weight of 920.26 g/mol. Its IUPAC name is 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
PubChem CID58782689
Molecular FormulaC68H61N3
Molecular Weight920.26 g/mol
Exact Mass919.49
IUPAC Name4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESCCC(CCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H61N3/c1-3-53(55-36-38-58(39-37-55)68(56-22-10-4-11-23-56)57-24-12-5-13-25-57)35-34-52(2)54-40-42-63(43-41-54)71(66-48-44-64(45-49-66)69(59-26-14-6-15-27-59)60-28-16-7-17-29-60)67-50-46-65(47-51-67)70(61-30-18-8-19-31-61)62-32-20-9-21-33-62/h4-33,36-53,68H,3,34-35H2,1-2H3
InChIKeyUDMLTXSRPMGSSR-UHFFFAOYSA-N
XLogP19.35
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.26
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 58782689) is 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is CCC(CCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is UDMLTXSRPMGSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61N3/c1-3-53(55-36-38-58(39-37-55)68(56-22-10-4-11-23-56)57-24-12-5-13-25-57)35-34-52(2)54-40-42-63(43-41-54)71(66-48-44-64(45-49-66)69(59-26-14-6-15-27-59)60-28-16-7-17-29-60)67-50-46-65(47-51-67)70(61-30-18-8-19-31-61)62-32-20-9-21-33-62/h4-33,36-53,68H,3,34-35H2,1-2H3.
What are the key properties of 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 920.26 g/mol, XLogP of 19.35, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-(4-benzhydrylphenyl)heptan-2-yl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58782689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).