2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C45H42N6 — CID 23557767

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2nc(N(c3ccc(C)cc3)c3ccc(C)cc3)nc(N(c3ccc(C)cc3)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C45H42N6/c1-31-7-19-37(20-8-31)49(38-21-9-32(2)10-22-38)43-46-44(50(39-23-11-33(3)12-24-39)40-25-13-34(4)14-26-40)48-45(47-43)51(41-27-15-35(5)16-28-41)42-29-17-36(6)18-30-42/h7-30H,1-6H3
InChIKeySJOJIOSTDYOUMP-UHFFFAOYSA-N
MW666.87 g/mol
LogP12.13
Rot. Bonds9

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23557767) has the molecular formula C45H42N6 and a molecular weight of 666.87 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23557767
Molecular FormulaC45H42N6
Molecular Weight666.87 g/mol
Exact Mass666.35
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2nc(N(c3ccc(C)cc3)c3ccc(C)cc3)nc(N(c3ccc(C)cc3)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C45H42N6/c1-31-7-19-37(20-8-31)49(38-21-9-32(2)10-22-38)43-46-44(50(39-23-11-33(3)12-24-39)40-25-13-34(4)14-26-40)48-45(47-43)51(41-27-15-35(5)16-28-41)42-29-17-36(6)18-30-42/h7-30H,1-6H3
InChIKeySJOJIOSTDYOUMP-UHFFFAOYSA-N
XLogP12.13
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 23557767) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccc(N(c2ccc(C)cc2)c2nc(N(c3ccc(C)cc3)c3ccc(C)cc3)nc(N(c3ccc(C)cc3)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SJOJIOSTDYOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N6/c1-31-7-19-37(20-8-31)49(38-21-9-32(2)10-22-38)43-46-44(50(39-23-11-33(3)12-24-39)40-25-13-34(4)14-26-40)48-45(47-43)51(41-27-15-35(5)16-28-41)42-29-17-36(6)18-30-42/h7-30H,1-6H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 666.87 g/mol, XLogP of 12.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23557767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).