10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine

C40H53NS3 — CID 139262741

IUPAC10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine
SMILESCCCCCCc1csc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)cs4)ccc2N3CC(CC)CCCC)c1
InChIInChI=1S/C40H53NS3/c1-5-9-12-14-17-31-23-37(42-28-31)33-19-21-35-39(25-33)44-40-26-34(38-24-32(29-43-38)18-15-13-10-6-2)20-22-36(40)41(35)27-30(8-4)16-11-7-3/h19-26,28-30H,5-18,27H2,1-4H3
InChIKeyZLOFANSTQYAWEV-UHFFFAOYSA-N
MW644.07 g/mol
LogP14.21
Rot. Bonds18

About 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine

10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine (PubChem CID 139262741) has the molecular formula C40H53NS3 and a molecular weight of 644.07 g/mol. Its IUPAC name is 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine.

Molecular Properties

Compound Name10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine
PubChem CID139262741
Molecular FormulaC40H53NS3
Molecular Weight644.07 g/mol
Exact Mass643.33
IUPAC Name10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine
SMILESCCCCCCc1csc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)cs4)ccc2N3CC(CC)CCCC)c1
InChIInChI=1S/C40H53NS3/c1-5-9-12-14-17-31-23-37(42-28-31)33-19-21-35-39(25-33)44-40-26-34(38-24-32(29-43-38)18-15-13-10-6-2)20-22-36(40)41(35)27-30(8-4)16-11-7-3/h19-26,28-30H,5-18,27H2,1-4H3
InChIKeyZLOFANSTQYAWEV-UHFFFAOYSA-N
XLogP14.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine?
The IUPAC name of 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine (CID 139262741) is 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine.
What is the SMILES notation for 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine?
The canonical SMILES for 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine is CCCCCCc1csc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)cs4)ccc2N3CC(CC)CCCC)c1.
What is the InChIKey of 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine?
The InChIKey is ZLOFANSTQYAWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53NS3/c1-5-9-12-14-17-31-23-37(42-28-31)33-19-21-35-39(25-33)44-40-26-34(38-24-32(29-43-38)18-15-13-10-6-2)20-22-36(40)41(35)27-30(8-4)16-11-7-3/h19-26,28-30H,5-18,27H2,1-4H3.
What are the key properties of 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine?
10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine has a molecular weight of 644.07 g/mol, XLogP of 14.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine is sourced from PubChem (CID 139262741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).