5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine

C60H75ClN2 — CID 166928658

IUPAC5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCCCCc1ccc(-c2cc(CCCC)ccc2N(c2ccc(CCCC)cc2)c2cc(CCCC)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C60H75ClN2/c1-7-13-19-46-25-34-52(35-26-46)56-43-50(23-17-11-5)33-42-57(56)63(55-40-31-49(32-41-55)22-16-10-4)59-45-51(24-18-12-6)44-58(60(59)61)62(53-36-27-47(28-37-53)20-14-8-2)54-38-29-48(30-39-54)21-15-9-3/h25-45H,7-24H2,1-6H3
InChIKeyHGTFDVQJXJHIOF-UHFFFAOYSA-N
MW859.73 g/mol
LogP19.00
Rot. Bonds25

About 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine

5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine (PubChem CID 166928658) has the molecular formula C60H75ClN2 and a molecular weight of 859.73 g/mol. Its IUPAC name is 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
PubChem CID166928658
Molecular FormulaC60H75ClN2
Molecular Weight859.73 g/mol
Exact Mass858.56
IUPAC Name5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCCCCc1ccc(-c2cc(CCCC)ccc2N(c2ccc(CCCC)cc2)c2cc(CCCC)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1
InChIInChI=1S/C60H75ClN2/c1-7-13-19-46-25-34-52(35-26-46)56-43-50(23-17-11-5)33-42-57(56)63(55-40-31-49(32-41-55)22-16-10-4)59-45-51(24-18-12-6)44-58(60(59)61)62(53-36-27-47(28-37-53)20-14-8-2)54-38-29-48(30-39-54)21-15-9-3/h25-45H,7-24H2,1-6H3
InChIKeyHGTFDVQJXJHIOF-UHFFFAOYSA-N
XLogP19.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.73
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The IUPAC name of 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine (CID 166928658) is 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine.
What is the SMILES notation for 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The canonical SMILES for 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine is CCCCc1ccc(-c2cc(CCCC)ccc2N(c2ccc(CCCC)cc2)c2cc(CCCC)cc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)c2Cl)cc1.
What is the InChIKey of 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
The InChIKey is HGTFDVQJXJHIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75ClN2/c1-7-13-19-46-25-34-52(35-26-46)56-43-50(23-17-11-5)33-42-57(56)63(55-40-31-49(32-41-55)22-16-10-4)59-45-51(24-18-12-6)44-58(60(59)61)62(53-36-27-47(28-37-53)20-14-8-2)54-38-29-48(30-39-54)21-15-9-3/h25-45H,7-24H2,1-6H3.
What are the key properties of 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine?
5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine has a molecular weight of 859.73 g/mol, XLogP of 19.00, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-N-[4-butyl-2-(4-butylphenyl)phenyl]-1-N,1-N,3-N-tris(4-butylphenyl)-2-chlorobenzene-1,3-diamine is sourced from PubChem (CID 166928658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).