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

C38H49NS3 — CID 155928314

IUPAC10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine
SMILESCCCCCCc1ccsc1-c1ccc2c(c1)Sc1cc(-c3sccc3CCCCCC)ccc1N2CCCCCC
InChIInChI=1S/C38H49NS3/c1-4-7-10-13-16-29-22-25-40-37(29)31-18-20-33-35(27-31)42-36-28-32(19-21-34(36)39(33)24-15-12-9-6-3)38-30(23-26-41-38)17-14-11-8-5-2/h18-23,25-28H,4-17,24H2,1-3H3
InChIKeyHQYMLPDUAKCMEI-UHFFFAOYSA-N
MW616.02 g/mol
LogP13.57
Rot. Bonds17

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

10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine (PubChem CID 155928314) has the molecular formula C38H49NS3 and a molecular weight of 616.02 g/mol. Its IUPAC name is 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine.

Molecular Properties

Compound Name10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine
PubChem CID155928314
Molecular FormulaC38H49NS3
Molecular Weight616.02 g/mol
Exact Mass615.30
IUPAC Name10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine
SMILESCCCCCCc1ccsc1-c1ccc2c(c1)Sc1cc(-c3sccc3CCCCCC)ccc1N2CCCCCC
InChIInChI=1S/C38H49NS3/c1-4-7-10-13-16-29-22-25-40-37(29)31-18-20-33-35(27-31)42-36-28-32(19-21-34(36)39(33)24-15-12-9-6-3)38-30(23-26-41-38)17-14-11-8-5-2/h18-23,25-28H,4-17,24H2,1-3H3
InChIKeyHQYMLPDUAKCMEI-UHFFFAOYSA-N
XLogP13.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 513.57
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-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine?
The IUPAC name of 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine (CID 155928314) is 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine.
What is the SMILES notation for 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine?
The canonical SMILES for 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine is CCCCCCc1ccsc1-c1ccc2c(c1)Sc1cc(-c3sccc3CCCCCC)ccc1N2CCCCCC.
What is the InChIKey of 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine?
The InChIKey is HQYMLPDUAKCMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NS3/c1-4-7-10-13-16-29-22-25-40-37(29)31-18-20-33-35(27-31)42-36-28-32(19-21-34(36)39(33)24-15-12-9-6-3)38-30(23-26-41-38)17-14-11-8-5-2/h18-23,25-28H,4-17,24H2,1-3H3.
What are the key properties of 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine?
10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine has a molecular weight of 616.02 g/mol, XLogP of 13.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3,7-bis(3-hexylthiophen-2-yl)phenothiazine is sourced from PubChem (CID 155928314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).