2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine

C64H90Cl4N4 — CID 88901794

IUPAC2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(c3ccc(C)c(Cl)c3)c3ccc(C)c(Cl)c3)cc2)c2ccc(N(CCCCCCCC)CCCCCCCC)c(Cl)c2)cc1Cl
InChIInChI=1S/C64H90Cl4N4/c1-7-11-15-19-23-27-43-69(44-28-24-20-16-12-8-2)63-41-39-57(49-61(63)67)72(58-40-42-64(62(68)50-58)70(45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4)54-37-35-53(36-38-54)71(55-33-31-51(5)59(65)47-55)56-34-32-52(6)60(66)48-56/h31-42,47-50H,7-30,43-46H2,1-6H3
InChIKeyKTZXMQOGCGWROI-UHFFFAOYSA-N
MW1057.26 g/mol
LogP22.91
Rot. Bonds36

About 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine

2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine (PubChem CID 88901794) has the molecular formula C64H90Cl4N4 and a molecular weight of 1057.26 g/mol. Its IUPAC name is 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine
PubChem CID88901794
Molecular FormulaC64H90Cl4N4
Molecular Weight1057.26 g/mol
Exact Mass1054.59
IUPAC Name2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(c3ccc(C)c(Cl)c3)c3ccc(C)c(Cl)c3)cc2)c2ccc(N(CCCCCCCC)CCCCCCCC)c(Cl)c2)cc1Cl
InChIInChI=1S/C64H90Cl4N4/c1-7-11-15-19-23-27-43-69(44-28-24-20-16-12-8-2)63-41-39-57(49-61(63)67)72(58-40-42-64(62(68)50-58)70(45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4)54-37-35-53(36-38-54)71(55-33-31-51(5)59(65)47-55)56-34-32-52(6)60(66)48-56/h31-42,47-50H,7-30,43-46H2,1-6H3
InChIKeyKTZXMQOGCGWROI-UHFFFAOYSA-N
XLogP22.91
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.26
LogP ≤ 522.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-didecyl-4-N-[4-[4-(didecylamino)-N-[4-(didecylamino)-3-methylphenyl]-3-methylanilino]phenyl]-4-N-[4-(didecylamino)-3-methylphenyl]-2-methylbenzene-1,4-diamine;2-methyl-1-N,1-N,4-N,4-N-tetrakis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 161180059
4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)-3-methoxyphenyl]-3-methoxyanilino]phenyl]-4-N-[4-(dihexylamino)-3-methoxyphenyl]-1-N,1-N-dihexyl-2-methoxybenzene-1,4-diamine
CID 58862545
2-chloro-N,N-dihexylaniline
CID 139723528
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
N,N-diheptyl-4-methylaniline
CID 20558578
4-methyl-1-N,1-N-dioctylbenzene-1,2-diamine
CID 155149115
4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
4-bromo-N-butyl-2-chloro-N-ethylaniline
CID 146004064
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine (CID 88901794) is 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine is CCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(c3ccc(C)c(Cl)c3)c3ccc(C)c(Cl)c3)cc2)c2ccc(N(CCCCCCCC)CCCCCCCC)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine?
The InChIKey is KTZXMQOGCGWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90Cl4N4/c1-7-11-15-19-23-27-43-69(44-28-24-20-16-12-8-2)63-41-39-57(49-61(63)67)72(58-40-42-64(62(68)50-58)70(45-29-25-21-17-13-9-3)46-30-26-22-18-14-10-4)54-37-35-53(36-38-54)71(55-33-31-51(5)59(65)47-55)56-34-32-52(6)60(66)48-56/h31-42,47-50H,7-30,43-46H2,1-6H3.
What are the key properties of 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine?
2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine has a molecular weight of 1057.26 g/mol, XLogP of 22.91, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[4-(3-chloro-N-(3-chloro-4-methylphenyl)-4-methylanilino)phenyl]-4-N-[3-chloro-4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine is sourced from PubChem (CID 88901794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).