10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine

C51H63NS — CID 134368350

IUPAC10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine
SMILESCCCCCCc1cc(C)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(N3c4ccc(C)cc4Sc4cc(C)ccc43)c2)c1
InChIInChI=1S/C51H63NS/c1-7-10-13-16-19-40-26-39(6)27-43(31-40)45-34-46(44-32-41(20-17-14-11-8-2)30-42(33-44)21-18-15-12-9-3)36-47(35-45)52-48-24-22-37(4)28-50(48)53-51-29-38(5)23-25-49(51)52/h22-36H,7-21H2,1-6H3
InChIKeyUEZLQCKUJGMKQA-UHFFFAOYSA-N
MW722.14 g/mol
LogP16.25
Rot. Bonds18

About 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine

10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine (PubChem CID 134368350) has the molecular formula C51H63NS and a molecular weight of 722.14 g/mol. Its IUPAC name is 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine.

Molecular Properties

Compound Name10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine
PubChem CID134368350
Molecular FormulaC51H63NS
Molecular Weight722.14 g/mol
Exact Mass721.47
IUPAC Name10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine
SMILESCCCCCCc1cc(C)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(N3c4ccc(C)cc4Sc4cc(C)ccc43)c2)c1
InChIInChI=1S/C51H63NS/c1-7-10-13-16-19-40-26-39(6)27-43(31-40)45-34-46(44-32-41(20-17-14-11-8-2)30-42(33-44)21-18-15-12-9-3)36-47(35-45)52-48-24-22-37(4)28-50(48)53-51-29-38(5)23-25-49(51)52/h22-36H,7-21H2,1-6H3
InChIKeyUEZLQCKUJGMKQA-UHFFFAOYSA-N
XLogP16.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.14
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[3,5-bis[3,5-bis(4-pentylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine
CID 122546405
10-[3,5-bis(3-butyl-5-methylphenyl)phenyl]phenoxazine
CID 58251245
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
CID 122546399
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
10-(3-hexylphenyl)-3,7-dimethylphenoxazine
CID 140565835
10-[3,5-bis(4-methylphenyl)phenyl]phenoxazine;10-[3,5-bis(4-pentylphenyl)phenyl]phenoxazine
CID 123712674
4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174342857
10-[3,5-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-3,7-dimethylphenoxazine;10-[3,5-bis(4-tert-butylphenyl)phenyl]-3,7-dimethylphenoxazine;10-[3,5-bis(3,5-dimethylphenyl)phenyl]-3,7-dimethylphenoxazine;10-(4-butylphenyl)-3,7-dimethylphenoxazine;3,7,10-trimethylphenoxazine
CID 159248075
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine?
The IUPAC name of 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine (CID 134368350) is 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine.
What is the SMILES notation for 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine?
The canonical SMILES for 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine is CCCCCCc1cc(C)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(N3c4ccc(C)cc4Sc4cc(C)ccc43)c2)c1.
What is the InChIKey of 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine?
The InChIKey is UEZLQCKUJGMKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63NS/c1-7-10-13-16-19-40-26-39(6)27-43(31-40)45-34-46(44-32-41(20-17-14-11-8-2)30-42(33-44)21-18-15-12-9-3)36-47(35-45)52-48-24-22-37(4)28-50(48)53-51-29-38(5)23-25-49(51)52/h22-36H,7-21H2,1-6H3.
What are the key properties of 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine?
10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine has a molecular weight of 722.14 g/mol, XLogP of 16.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine is sourced from PubChem (CID 134368350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).