3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C64H62N4 — CID 143286495

IUPAC3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCCCCCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)CCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C64H62N4/c1-4-6-11-22-51-33-37-57(38-34-51)65(53-23-12-7-13-24-53)59-41-45-61(46-42-59)67(55-27-16-9-17-28-55)63-31-20-32-64(49-63)68(56-29-18-10-19-30-56)62-47-43-60(44-48-62)66(54-25-14-8-15-26-54)58-39-35-52(36-40-58)50(3)21-5-2/h7-10,12-20,23-50H,4-6,11,21-22H2,1-3H3
InChIKeyJCRKABKTCNFBEK-UHFFFAOYSA-N
MW887.23 g/mol
LogP19.20
Rot. Bonds19

About 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 143286495) has the molecular formula C64H62N4 and a molecular weight of 887.23 g/mol. Its IUPAC name is 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID143286495
Molecular FormulaC64H62N4
Molecular Weight887.23 g/mol
Exact Mass886.50
IUPAC Name3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCCCCCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)CCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C64H62N4/c1-4-6-11-22-51-33-37-57(38-34-51)65(53-23-12-7-13-24-53)59-41-45-61(46-42-59)67(55-27-16-9-17-28-55)63-31-20-32-64(49-63)68(56-29-18-10-19-30-56)62-47-43-60(44-48-62)66(54-25-14-8-15-26-54)58-39-35-52(36-40-58)50(3)21-5-2/h7-10,12-20,23-50H,4-6,11,21-22H2,1-3H3
InChIKeyJCRKABKTCNFBEK-UHFFFAOYSA-N
XLogP19.20
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.23
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
2-N,6-N-bis(4-butan-2-ylphenyl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine;2-N,6-N-bis(4-butylphenyl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine;2-N,6-N-bis[4-(2-methylpropyl)phenyl]-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine;2-N,6-N,9,10-tetraphenyl-2-N,6-N-bis(4-propan-2-ylphenyl)anthracene-2,6-diamine
CID 158037526

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 143286495) is 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is CCCCCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C(C)CCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is JCRKABKTCNFBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N4/c1-4-6-11-22-51-33-37-57(38-34-51)65(53-23-12-7-13-24-53)59-41-45-61(46-42-59)67(55-27-16-9-17-28-55)63-31-20-32-64(49-63)68(56-29-18-10-19-30-56)62-47-43-60(44-48-62)66(54-25-14-8-15-26-54)58-39-35-52(36-40-58)50(3)21-5-2/h7-10,12-20,23-50H,4-6,11,21-22H2,1-3H3.
What are the key properties of 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 887.23 g/mol, XLogP of 19.20, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(N-(4-pentan-2-ylphenyl)anilino)phenyl]-1-N-[4-(N-(4-pentylphenyl)anilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 143286495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).