(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone

C51H51ClN6O6S2 — CID 171638899

IUPAC(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(C(=O)N5c6ccccc6Sc6ccc(Cl)cc65)cc4)nn3)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C51H51ClN6O6S2/c1-2-57-44-17-9-36(30-43(44)42-16-12-38(31-46(42)57)48-8-5-29-65-48)33-53-19-21-60-23-25-62-27-28-63-26-24-61-22-20-56-34-40(54-55-56)35-64-41-14-10-37(11-15-41)51(59)58-45-6-3-4-7-49(45)66-50-18-13-39(52)32-47(50)58/h3-18,29-32,34,53H,2,19-28,33,35H2,1H3
InChIKeyMARPKAWQJCZTMC-UHFFFAOYSA-N
MW943.59 g/mol
LogP10.67
Rot. Bonds23

About (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone

(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone (PubChem CID 171638899) has the molecular formula C51H51ClN6O6S2 and a molecular weight of 943.59 g/mol. Its IUPAC name is (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone
PubChem CID171638899
Molecular FormulaC51H51ClN6O6S2
Molecular Weight943.59 g/mol
Exact Mass942.30
IUPAC Name(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone
SMILESCCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(C(=O)N5c6ccccc6Sc6ccc(Cl)cc65)cc4)nn3)cc2c2ccc(-c3cccs3)cc21
InChIInChI=1S/C51H51ClN6O6S2/c1-2-57-44-17-9-36(30-43(44)42-16-12-38(31-46(42)57)48-8-5-29-65-48)33-53-19-21-60-23-25-62-27-28-63-26-24-61-22-20-56-34-40(54-55-56)35-64-41-14-10-37(11-15-41)51(59)58-45-6-3-4-7-49(45)66-50-18-13-39(52)32-47(50)58/h3-18,29-32,34,53H,2,19-28,33,35H2,1H3
InChIKeyMARPKAWQJCZTMC-UHFFFAOYSA-N
XLogP10.67
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.59
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone?
The IUPAC name of (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone (CID 171638899) is (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone.
What is the SMILES notation for (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone?
The canonical SMILES for (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone is CCn1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4ccc(C(=O)N5c6ccccc6Sc6ccc(Cl)cc65)cc4)nn3)cc2c2ccc(-c3cccs3)cc21.
What is the InChIKey of (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone?
The InChIKey is MARPKAWQJCZTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClN6O6S2/c1-2-57-44-17-9-36(30-43(44)42-16-12-38(31-46(42)57)48-8-5-29-65-48)33-53-19-21-60-23-25-62-27-28-63-26-24-61-22-20-56-34-40(54-55-56)35-64-41-14-10-37(11-15-41)51(59)58-45-6-3-4-7-49(45)66-50-18-13-39(52)32-47(50)58/h3-18,29-32,34,53H,2,19-28,33,35H2,1H3.
What are the key properties of (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone?
(2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone has a molecular weight of 943.59 g/mol, XLogP of 10.67, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenothiazin-10-yl)-[4-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methanone is sourced from PubChem (CID 171638899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).