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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Related Compounds

N,N-diphenyl-4-(5-thiophen-2-ylthiophen-2-yl)aniline
CID 68210165
10-methyl-9-thiophen-2-yl-9H-acridine
CID 137645190
10H-Phenothiazine, 3,7-dioctyl-10-(phenylmethyl)-
CID 80144
3,7-Dioctyl-10-(2-propen-1-yl)-10H-phenothiazine
CID 44152301
10-Hexyl-3-[5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]phenothiazine
CID 85814743
10-Ethyl-3,7-dimethyl-10H-phenothiazine
CID 58800458
10-Octyl-3,7-divinyl-10h-phenothiazine
CID 89766296
10-Hexyl-3,7-divinyl-10h-phenothiazine
CID 129826555
4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline
CID 147436702
In paper 2n
CID 50917886
N-allyl-3,7-di-tert.-octylphenothiazine
CID 92035654
N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline
CID 101391531

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).