3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine

C84H90N6S3 — CID 132515128

IUPAC3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
SMILESCCCCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)n4)cc3)ccc21
InChIInChI=1S/C84H90N6S3/c1-4-7-10-13-16-19-28-55-88-70-31-22-25-34-76(70)91-79-58-67(49-52-73(79)88)61-37-43-64(44-38-61)82-85-83(65-45-39-62(40-46-65)68-50-53-74-80(59-68)92-77-35-26-23-32-71(77)89(74)56-29-20-17-14-11-8-5-2)87-84(86-82)66-47-41-63(42-48-66)69-51-54-75-81(60-69)93-78-36-27-24-33-72(78)90(75)57-30-21-18-15-12-9-6-3/h22-27,31-54,58-60H,4-21,28-30,55-57H2,1-3H3
InChIKeyDKDTUXGRYNZPES-UHFFFAOYSA-N
MW1279.89 g/mol
LogP25.93
Rot. Bonds30

About 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine

3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine (PubChem CID 132515128) has the molecular formula C84H90N6S3 and a molecular weight of 1279.89 g/mol. Its IUPAC name is 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine.

Molecular Properties

Compound Name3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
PubChem CID132515128
Molecular FormulaC84H90N6S3
Molecular Weight1279.89 g/mol
Exact Mass1278.64
IUPAC Name3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
SMILESCCCCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)n4)cc3)ccc21
InChIInChI=1S/C84H90N6S3/c1-4-7-10-13-16-19-28-55-88-70-31-22-25-34-76(70)91-79-58-67(49-52-73(79)88)61-37-43-64(44-38-61)82-85-83(65-45-39-62(40-46-65)68-50-53-74-80(59-68)92-77-35-26-23-32-71(77)89(74)56-29-20-17-14-11-8-5-2)87-84(86-82)66-47-41-63(42-48-66)69-51-54-75-81(60-69)93-78-36-27-24-33-72(78)90(75)57-30-21-18-15-12-9-6-3/h22-27,31-54,58-60H,4-21,28-30,55-57H2,1-3H3
InChIKeyDKDTUXGRYNZPES-UHFFFAOYSA-N
XLogP25.93
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.89
LogP ≤ 525.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine with MolForge

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Related Compounds

10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-butylphenothiazine;propane
CID 177020956
3-bromo-10-butylphenothiazine
CID 118645925
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
CID 102590042
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
1-bromo-10-dodecylphenothiazine
CID 175144859
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
10-(4-bromobutyl)phenothiazine
CID 14549797

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine?
The IUPAC name of 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine (CID 132515128) is 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine.
What is the SMILES notation for 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine?
The canonical SMILES for 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine is CCCCCCCCCN1c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)nc(-c5ccc(-c6ccc7c(c6)Sc6ccccc6N7CCCCCCCCC)cc5)n4)cc3)ccc21.
What is the InChIKey of 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine?
The InChIKey is DKDTUXGRYNZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H90N6S3/c1-4-7-10-13-16-19-28-55-88-70-31-22-25-34-76(70)91-79-58-67(49-52-73(79)88)61-37-43-64(44-38-61)82-85-83(65-45-39-62(40-46-65)68-50-53-74-80(59-68)92-77-35-26-23-32-71(77)89(74)56-29-20-17-14-11-8-5-2)87-84(86-82)66-47-41-63(42-48-66)69-51-54-75-81(60-69)93-78-36-27-24-33-72(78)90(75)57-30-21-18-15-12-9-6-3/h22-27,31-54,58-60H,4-21,28-30,55-57H2,1-3H3.
What are the key properties of 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine?
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine has a molecular weight of 1279.89 g/mol, XLogP of 25.93, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine is sourced from PubChem (CID 132515128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).