4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine

C59H84N4 — CID 22095487

IUPAC4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C59H84N4/c1-8-15-22-49-23-31-56(32-24-49)63(58-41-39-55(40-42-58)62(47-20-13-6)48-21-14-7)57-37-29-52(30-38-57)59(50-25-33-53(34-26-50)60(43-16-9-2)44-17-10-3)51-27-35-54(36-28-51)61(45-18-11-4)46-19-12-5/h23-42,59H,8-22,43-48H2,1-7H3
InChIKeyUDPCVYHONXMICC-UHFFFAOYSA-N
MW849.35 g/mol
LogP16.90
Rot. Bonds30

About 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine

4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine (PubChem CID 22095487) has the molecular formula C59H84N4 and a molecular weight of 849.35 g/mol. Its IUPAC name is 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine
PubChem CID22095487
Molecular FormulaC59H84N4
Molecular Weight849.35 g/mol
Exact Mass848.67
IUPAC Name4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C59H84N4/c1-8-15-22-49-23-31-56(32-24-49)63(58-41-39-55(40-42-58)62(47-20-13-6)48-21-14-7)57-37-29-52(30-38-57)59(50-25-33-53(34-26-50)60(43-16-9-2)44-17-10-3)51-27-35-54(36-28-51)61(45-18-11-4)46-19-12-5/h23-42,59H,8-22,43-48H2,1-7H3
InChIKeyUDPCVYHONXMICC-UHFFFAOYSA-N
XLogP16.90
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.35
LogP ≤ 516.90
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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 175203597
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CID 15131768
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
N,4-dibutyl-N-methylaniline
CID 118183375
CID 89078606
CID 89078606
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine (CID 22095487) is 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine is CCCCc1ccc(N(c2ccc(C(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine?
The InChIKey is UDPCVYHONXMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H84N4/c1-8-15-22-49-23-31-56(32-24-49)63(58-41-39-55(40-42-58)62(47-20-13-6)48-21-14-7)57-37-29-52(30-38-57)59(50-25-33-53(34-26-50)60(43-16-9-2)44-17-10-3)51-27-35-54(36-28-51)61(45-18-11-4)46-19-12-5/h23-42,59H,8-22,43-48H2,1-7H3.
What are the key properties of 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine?
4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine has a molecular weight of 849.35 g/mol, XLogP of 16.90, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 22095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).