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-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenothiazine

C139H87N21S4 — CID 160898376

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-(6-phenyl-2-pyridinyl)-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(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)n3)n2)cc1.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C38H25N5S.C35H20N6S.C34H21N5S.C32H21N5S/c1-3-12-26(13-4-1)30-16-11-17-31(39-30)38-41-36(27-14-5-2-6-15-27)40-37(42-38)28-22-24-29(25-23-28)43-32-18-7-9-20-34(32)44-35-21-10-8-19-33(35)43;1-37-27-18-14-25(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/h1-25H;2-21H;2-22H;1-21H
InChIKeySPEGOXQZZHIGFN-UHFFFAOYSA-N
MW2179.64 g/mol
LogP36.66
Rot. Bonds17

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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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 160898376) has the molecular formula C139H87N21S4 and a molecular weight of 2179.64 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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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 CID160898376
Molecular FormulaC139H87N21S4
Molecular Weight2179.64 g/mol
Exact Mass2177.63
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-(6-phenyl-2-pyridinyl)-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(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)n3)n2)cc1.c1ccc(-c2nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C38H25N5S.C35H20N6S.C34H21N5S.C32H21N5S/c1-3-12-26(13-4-1)30-16-11-17-31(39-30)38-41-36(27-14-5-2-6-15-27)40-37(42-38)28-22-24-29(25-23-28)43-32-18-7-9-20-34(32)44-35-21-10-8-19-33(35)43;1-37-27-18-14-25(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/h1-25H;2-21H;2-22H;1-21H
InChIKeySPEGOXQZZHIGFN-UHFFFAOYSA-N
XLogP36.66
TPSA225.93 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.64
LogP ≤ 536.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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 160898376) 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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)n3)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-(6-phenyl-2-pyridinyl)-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 SPEGOXQZZHIGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5S.C35H20N6S.C34H21N5S.C32H21N5S/c1-3-12-26(13-4-1)30-16-11-17-31(39-30)38-41-36(27-14-5-2-6-15-27)40-37(42-38)28-22-24-29(25-23-28)43-32-18-7-9-20-34(32)44-35-21-10-8-19-33(35)43;1-37-27-18-14-25(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/h1-25H;2-21H;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-(6-phenyl-2-pyridinyl)-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-(6-phenyl-2-pyridinyl)-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 2179.64 g/mol, XLogP of 36.66, 17 rotatable bonds, 0 hydrogen bond donors, and 23 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-(6-phenyl-2-pyridinyl)-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 160898376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).