1,3,5-tribenzhydryl-1,3,5-triazinane

C42H39N3 — CID 11060963

IUPAC1,3,5-tribenzhydryl-1,3,5-triazinane
SMILESc1ccc(C(c2ccccc2)N2CN(C(c3ccccc3)c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C42H39N3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)43-31-44(41(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-45(32-43)42(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-42H,31-33H2
InChIKeySGHJAMVUKGYVQK-UHFFFAOYSA-N
MW585.80 g/mol
LogP9.15
Rot. Bonds9

About 1,3,5-tribenzhydryl-1,3,5-triazinane

1,3,5-tribenzhydryl-1,3,5-triazinane (PubChem CID 11060963) has the molecular formula C42H39N3 and a molecular weight of 585.80 g/mol. Its IUPAC name is 1,3,5-tribenzhydryl-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tribenzhydryl-1,3,5-triazinane
PubChem CID11060963
Molecular FormulaC42H39N3
Molecular Weight585.80 g/mol
Exact Mass585.31
IUPAC Name1,3,5-tribenzhydryl-1,3,5-triazinane
SMILESc1ccc(C(c2ccccc2)N2CN(C(c3ccccc3)c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C42H39N3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)43-31-44(41(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-45(32-43)42(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-42H,31-33H2
InChIKeySGHJAMVUKGYVQK-UHFFFAOYSA-N
XLogP9.15
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribenzhydryl-1,3,5-triazinane?
The IUPAC name of 1,3,5-tribenzhydryl-1,3,5-triazinane (CID 11060963) is 1,3,5-tribenzhydryl-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tribenzhydryl-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tribenzhydryl-1,3,5-triazinane is c1ccc(C(c2ccccc2)N2CN(C(c3ccccc3)c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 1,3,5-tribenzhydryl-1,3,5-triazinane?
The InChIKey is SGHJAMVUKGYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3/c1-7-19-34(20-8-1)40(35-21-9-2-10-22-35)43-31-44(41(36-23-11-3-12-24-36)37-25-13-4-14-26-37)33-45(32-43)42(38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,40-42H,31-33H2.
What are the key properties of 1,3,5-tribenzhydryl-1,3,5-triazinane?
1,3,5-tribenzhydryl-1,3,5-triazinane has a molecular weight of 585.80 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribenzhydryl-1,3,5-triazinane is sourced from PubChem (CID 11060963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).