5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine

C46H41N3 — CID 164833179

IUPAC5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(-c2ccccc2Nc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C46H41N3/c1-46(2,3)36-30-28-35(29-31-36)44-26-16-17-27-45(44)47-37-32-42(48(38-18-8-4-9-19-38)39-20-10-5-11-21-39)34-43(33-37)49(40-22-12-6-13-23-40)41-24-14-7-15-25-41/h4-34,47H,1-3H3
InChIKeyVYLIHGMJMBDYJB-UHFFFAOYSA-N
MW635.86 g/mol
LogP13.33
Rot. Bonds9

About 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine

5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine (PubChem CID 164833179) has the molecular formula C46H41N3 and a molecular weight of 635.86 g/mol. Its IUPAC name is 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine
PubChem CID164833179
Molecular FormulaC46H41N3
Molecular Weight635.86 g/mol
Exact Mass635.33
IUPAC Name5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(-c2ccccc2Nc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C46H41N3/c1-46(2,3)36-30-28-35(29-31-36)44-26-16-17-27-45(44)47-37-32-42(48(38-18-8-4-9-19-38)39-20-10-5-11-21-39)34-43(33-37)49(40-22-12-6-13-23-40)41-24-14-7-15-25-41/h4-34,47H,1-3H3
InChIKeyVYLIHGMJMBDYJB-UHFFFAOYSA-N
XLogP13.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 513.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine?
The IUPAC name of 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine (CID 164833179) is 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine?
The canonical SMILES for 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine is CC(C)(C)c1ccc(-c2ccccc2Nc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine?
The InChIKey is VYLIHGMJMBDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N3/c1-46(2,3)36-30-28-35(29-31-36)44-26-16-17-27-45(44)47-37-32-42(48(38-18-8-4-9-19-38)39-20-10-5-11-21-39)34-43(33-37)49(40-22-12-6-13-23-40)41-24-14-7-15-25-41/h4-34,47H,1-3H3.
What are the key properties of 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine?
5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine has a molecular weight of 635.86 g/mol, XLogP of 13.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 164833179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).