4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C41H46N2 — CID 130270116

IUPAC4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCCC(C)(CC)c1ccc(C(CC)(CC)N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H46N2/c1-6-40(5,7-2)33-25-27-34(28-26-33)41(8-3,9-4)43(38-23-17-12-18-24-38)39-31-29-37(30-32-39)42(35-19-13-10-14-20-35)36-21-15-11-16-22-36/h10-32H,6-9H2,1-5H3
InChIKeyXRKHWEPUZYQCNH-UHFFFAOYSA-N
MW566.83 g/mol
LogP12.09
Rot. Bonds12

About 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 130270116) has the molecular formula C41H46N2 and a molecular weight of 566.83 g/mol. Its IUPAC name is 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID130270116
Molecular FormulaC41H46N2
Molecular Weight566.83 g/mol
Exact Mass566.37
IUPAC Name4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
SMILESCCC(C)(CC)c1ccc(C(CC)(CC)N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H46N2/c1-6-40(5,7-2)33-25-27-34(28-26-33)41(8-3,9-4)43(38-23-17-12-18-24-38)39-31-29-37(30-32-39)42(35-19-13-10-14-20-35)36-21-15-11-16-22-36/h10-32H,6-9H2,1-5H3
InChIKeyXRKHWEPUZYQCNH-UHFFFAOYSA-N
XLogP12.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 130270116) is 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is CCC(C)(CC)c1ccc(C(CC)(CC)N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is XRKHWEPUZYQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2/c1-6-40(5,7-2)33-25-27-34(28-26-33)41(8-3,9-4)43(38-23-17-12-18-24-38)39-31-29-37(30-32-39)42(35-19-13-10-14-20-35)36-21-15-11-16-22-36/h10-32H,6-9H2,1-5H3.
What are the key properties of 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?
4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 566.83 g/mol, XLogP of 12.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 130270116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).