4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine

C101H62N16S3 — CID 158260086

IUPAC4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C35H20N6S.C34H21N5S.C32H21N5S/c1-37-27-18-14-25(15-19-27)34-38-33(24-12-10-23(22-36)11-13-24)39-35(40-34)26-16-20-28(21-17-26)41-29-6-2-4-8-31(29)42-32-9-5-3-7-30(32)41;1-35-26-19-15-24(16-20-26)33-36-32(23-9-3-2-4-10-23)37-34(38-33)25-17-21-27(22-18-25)39-28-11-5-7-13-30(28)40-31-14-8-6-12-29(31)39;1-2-10-22(11-3-1)30-34-31(36-32(35-30)25-12-8-9-21-33-25)23-17-19-24(20-18-23)37-26-13-4-6-15-28(26)38-29-16-7-5-14-27(29)37/h2-21H;2-22H;1-21H
InChIKeyGHTRZJDLWYZBTD-UHFFFAOYSA-N
MW1595.92 g/mol
LogP26.79
Rot. Bonds12

About 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine

4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine (PubChem CID 158260086) has the molecular formula C101H62N16S3 and a molecular weight of 1595.92 g/mol. Its IUPAC name is 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine.

Molecular Properties

Compound Name4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine
PubChem CID158260086
Molecular FormulaC101H62N16S3
Molecular Weight1595.92 g/mol
Exact Mass1594.45
IUPAC Name4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C35H20N6S.C34H21N5S.C32H21N5S/c1-37-27-18-14-25(15-19-27)34-38-33(24-12-10-23(22-36)11-13-24)39-35(40-34)26-16-20-28(21-17-26)41-29-6-2-4-8-31(29)42-32-9-5-3-7-30(32)41;1-35-26-19-15-24(16-20-26)33-36-32(23-9-3-2-4-10-23)37-34(38-33)25-17-21-27(22-18-25)39-28-11-5-7-13-30(28)40-31-14-8-6-12-29(31)39;1-2-10-22(11-3-1)30-34-31(36-32(35-30)25-12-8-9-21-33-25)23-17-19-24(20-18-23)37-26-13-4-6-15-28(26)38-29-16-7-5-14-27(29)37/h2-21H;2-22H;1-21H
InChIKeyGHTRZJDLWYZBTD-UHFFFAOYSA-N
XLogP26.79
TPSA171.13 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.92
LogP ≤ 526.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine?
The IUPAC name of 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine (CID 158260086) is 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine.
What is the SMILES notation for 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine?
The canonical SMILES for 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine is [C-]#[N+]c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine?
The InChIKey is GHTRZJDLWYZBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N6S.C34H21N5S.C32H21N5S/c1-37-27-18-14-25(15-19-27)34-38-33(24-12-10-23(22-36)11-13-24)39-35(40-34)26-16-20-28(21-17-26)41-29-6-2-4-8-31(29)42-32-9-5-3-7-30(32)41;1-35-26-19-15-24(16-20-26)33-36-32(23-9-3-2-4-10-23)37-34(38-33)25-17-21-27(22-18-25)39-28-11-5-7-13-30(28)40-31-14-8-6-12-29(31)39;1-2-10-22(11-3-1)30-34-31(36-32(35-30)25-12-8-9-21-33-25)23-17-19-24(20-18-23)37-26-13-4-6-15-28(26)38-29-16-7-5-14-27(29)37/h2-21H;2-22H;1-21H.
What are the key properties of 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine?
4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine has a molecular weight of 1595.92 g/mol, XLogP of 26.79, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;10-[4-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine is sourced from PubChem (CID 158260086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).