10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine

C54H52N2S2 — CID 123776505

IUPAC10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(C=Cc3c4ccccc4c(C=Cc4ccc5c(c4)Sc4ccccc4N5CCCCCC)c4ccccc34)ccc21
InChIInChI=1S/C54H52N2S2/c1-3-5-7-17-35-55-47-23-13-15-25-51(47)57-53-37-39(29-33-49(53)55)27-31-45-41-19-9-11-21-43(41)46(44-22-12-10-20-42(44)45)32-28-40-30-34-50-54(38-40)58-52-26-16-14-24-48(52)56(50)36-18-8-6-4-2/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3
InChIKeyPKOBJVWGZGFBNY-UHFFFAOYSA-N
MW793.16 g/mol
LogP16.70
Rot. Bonds14

About 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine

10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine (PubChem CID 123776505) has the molecular formula C54H52N2S2 and a molecular weight of 793.16 g/mol. Its IUPAC name is 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
PubChem CID123776505
Molecular FormulaC54H52N2S2
Molecular Weight793.16 g/mol
Exact Mass792.36
IUPAC Name10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(C=Cc3c4ccccc4c(C=Cc4ccc5c(c4)Sc4ccccc4N5CCCCCC)c4ccccc34)ccc21
InChIInChI=1S/C54H52N2S2/c1-3-5-7-17-35-55-47-23-13-15-25-51(47)57-53-37-39(29-33-49(53)55)27-31-45-41-19-9-11-21-43(41)46(44-22-12-10-20-42(44)45)32-28-40-30-34-50-54(38-40)58-52-26-16-14-24-48(52)56(50)36-18-8-6-4-2/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3
InChIKeyPKOBJVWGZGFBNY-UHFFFAOYSA-N
XLogP16.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.16
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The IUPAC name of 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine (CID 123776505) is 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(C=Cc3c4ccccc4c(C=Cc4ccc5c(c4)Sc4ccccc4N5CCCCCC)c4ccccc34)ccc21.
What is the InChIKey of 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
The InChIKey is PKOBJVWGZGFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2S2/c1-3-5-7-17-35-55-47-23-13-15-25-51(47)57-53-37-39(29-33-49(53)55)27-31-45-41-19-9-11-21-43(41)46(44-22-12-10-20-42(44)45)32-28-40-30-34-50-54(38-40)58-52-26-16-14-24-48(52)56(50)36-18-8-6-4-2/h9-16,19-34,37-38H,3-8,17-18,35-36H2,1-2H3.
What are the key properties of 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine?
10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine has a molecular weight of 793.16 g/mol, XLogP of 16.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[2-[10-[2-(10-hexylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine is sourced from PubChem (CID 123776505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).