10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine

C46H39N3S — CID 102039458

IUPAC10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine
SMILESCc1cc(-c2cc(C)c(-c3cc(C)c(N4c5ccccc5Sc5ccccc54)cc3C)cc2C)c(C)cc1-c1ccnc(-c2ccccn2)c1
InChIInChI=1S/C46H39N3S/c1-28-22-36(29(2)21-35(28)34-18-20-48-41(27-34)40-13-11-12-19-47-40)37-23-31(4)38(24-30(37)3)39-25-33(6)44(26-32(39)5)49-42-14-7-9-16-45(42)50-46-17-10-8-15-43(46)49/h7-27H,1-6H3
InChIKeyBZUCMTOXTOGMJL-UHFFFAOYSA-N
MW665.91 g/mol
LogP12.93
Rot. Bonds5

About 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine

10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine (PubChem CID 102039458) has the molecular formula C46H39N3S and a molecular weight of 665.91 g/mol. Its IUPAC name is 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine
PubChem CID102039458
Molecular FormulaC46H39N3S
Molecular Weight665.91 g/mol
Exact Mass665.29
IUPAC Name10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine
SMILESCc1cc(-c2cc(C)c(-c3cc(C)c(N4c5ccccc5Sc5ccccc54)cc3C)cc2C)c(C)cc1-c1ccnc(-c2ccccn2)c1
InChIInChI=1S/C46H39N3S/c1-28-22-36(29(2)21-35(28)34-18-20-48-41(27-34)40-13-11-12-19-47-40)37-23-31(4)38(24-30(37)3)39-25-33(6)44(26-32(39)5)49-42-14-7-9-16-45(42)50-46-17-10-8-15-43(46)49/h7-27H,1-6H3
InChIKeyBZUCMTOXTOGMJL-UHFFFAOYSA-N
XLogP12.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.91
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine with MolForge

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Related Compounds

10-[4-(2,5-dimethyl-4-phenothiazin-10-ylphenyl)-2,5-dimethylphenyl]phenothiazine
CID 102590349
10-(2,6-dipyridin-2-ylphenyl)phenothiazine
CID 145009795
10-(3-bromo-5-pyridin-2-ylphenyl)phenothiazine
CID 67307696
2-(2,5-dimethyl-4-pyridin-2-ylphenyl)pyridine
CID 118652406
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
2-pyridin-2-yl-4-[4-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]pyridine
CID 10389614
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
10-(3-pyridin-2-yl-5-triphenylen-2-ylphenyl)phenothiazine
CID 89368097
2-(4-methyl-5-phenyl-2-pyridin-2-ylphenyl)pyridine
CID 146397355
4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145
10-[3-[3-phenothiazin-10-yl-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenothiazine
CID 129291643
11-[2,5-dimethyl-4-[4-(1,5-naphthyridin-4-yl)phenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 130353354

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine?
The IUPAC name of 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine (CID 102039458) is 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine?
The canonical SMILES for 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine is Cc1cc(-c2cc(C)c(-c3cc(C)c(N4c5ccccc5Sc5ccccc54)cc3C)cc2C)c(C)cc1-c1ccnc(-c2ccccn2)c1.
What is the InChIKey of 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine?
The InChIKey is BZUCMTOXTOGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N3S/c1-28-22-36(29(2)21-35(28)34-18-20-48-41(27-34)40-13-11-12-19-47-40)37-23-31(4)38(24-30(37)3)39-25-33(6)44(26-32(39)5)49-42-14-7-9-16-45(42)50-46-17-10-8-15-43(46)49/h7-27H,1-6H3.
What are the key properties of 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine?
10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine has a molecular weight of 665.91 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[2,5-dimethyl-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]phenothiazine is sourced from PubChem (CID 102039458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).