4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine

C49H32N8S2 — CID 154990044

IUPAC4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1nc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)nc(N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C49H32N8S2/c1-5-13-43-39(9-1)56(40-10-2-6-14-44(40)58-43)48-52-47(53-49(54-48)57-41-11-3-7-15-45(41)59-46-16-8-4-12-42(46)57)55(37-21-17-33(18-22-37)35-25-29-50-30-26-35)38-23-19-34(20-24-38)36-27-31-51-32-28-36/h1-32H
InChIKeyIWOKEUMEJUEJSS-UHFFFAOYSA-N
MW796.99 g/mol
LogP13.33
Rot. Bonds7

About 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine

4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine (PubChem CID 154990044) has the molecular formula C49H32N8S2 and a molecular weight of 796.99 g/mol. Its IUPAC name is 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
PubChem CID154990044
Molecular FormulaC49H32N8S2
Molecular Weight796.99 g/mol
Exact Mass796.22
IUPAC Name4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1nc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)nc(N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C49H32N8S2/c1-5-13-43-39(9-1)56(40-10-2-6-14-44(40)58-43)48-52-47(53-49(54-48)57-41-11-3-7-15-45(41)59-46-16-8-4-12-42(46)57)55(37-21-17-33(18-22-37)35-25-29-50-30-26-35)38-23-19-34(20-24-38)36-27-31-51-32-28-36/h1-32H
InChIKeyIWOKEUMEJUEJSS-UHFFFAOYSA-N
XLogP13.33
TPSA74.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine (CID 154990044) is 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine is c1ccc2c(c1)Sc1ccccc1N2c1nc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)nc(N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is IWOKEUMEJUEJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N8S2/c1-5-13-43-39(9-1)56(40-10-2-6-14-44(40)58-43)48-52-47(53-49(54-48)57-41-11-3-7-15-45(41)59-46-16-8-4-12-42(46)57)55(37-21-17-33(18-22-37)35-25-29-50-30-26-35)38-23-19-34(20-24-38)36-27-31-51-32-28-36/h1-32H.
What are the key properties of 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 796.99 g/mol, XLogP of 13.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(phenothiazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 154990044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).