3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine

C42H39NS — CID 166689734

IUPAC3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(N4c5ccccc5Sc5cc(C(C)(C)C)ccc54)cc3)c3ccccc3c2)cc1
InChIInChI=1S/C42H39NS/c1-41(2,3)32-19-15-28(16-20-32)31-25-30-11-7-8-12-35(30)36(26-31)29-17-22-34(23-18-29)43-37-13-9-10-14-39(37)44-40-27-33(42(4,5)6)21-24-38(40)43/h7-27H,1-6H3
InChIKeyUGCTXRJGTHYBPG-UHFFFAOYSA-N
MW589.85 g/mol
LogP12.70
Rot. Bonds3

About 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine

3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine (PubChem CID 166689734) has the molecular formula C42H39NS and a molecular weight of 589.85 g/mol. Its IUPAC name is 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine.

Molecular Properties

Compound Name3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
PubChem CID166689734
Molecular FormulaC42H39NS
Molecular Weight589.85 g/mol
Exact Mass589.28
IUPAC Name3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(N4c5ccccc5Sc5cc(C(C)(C)C)ccc54)cc3)c3ccccc3c2)cc1
InChIInChI=1S/C42H39NS/c1-41(2,3)32-19-15-28(16-20-32)31-25-30-11-7-8-12-35(30)36(26-31)29-17-22-34(23-18-29)43-37-13-9-10-14-39(37)44-40-27-33(42(4,5)6)21-24-38(40)43/h7-27H,1-6H3
InChIKeyUGCTXRJGTHYBPG-UHFFFAOYSA-N
XLogP12.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.85
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-10-phenylphenothiazine
CID 134252291
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)naphthalen-1-yl]naphthalene
CID 175769843
(4-phenanthren-9-ylphenyl)-(4-phenothiazin-10-ylphenyl)methanone
CID 141434054
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171740710
10-[3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]phenothiazine
CID 156551092
3,7-bis(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methyl-7-(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3,7-bis(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3-(4-phenothiazin-10-ylphenyl)phenothiazine
CID 159482320
10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine
CID 146533656
20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene
CID 170666944
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177277015
10-[9-(4-naphthalen-1-ylphenyl)-6-phenothiazin-10-yl-10-phenylanthracen-2-yl]phenothiazine
CID 59220211
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine?
The IUPAC name of 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine (CID 166689734) is 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine.
What is the SMILES notation for 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine?
The canonical SMILES for 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine is CC(C)(C)c1ccc(-c2cc(-c3ccc(N4c5ccccc5Sc5cc(C(C)(C)C)ccc54)cc3)c3ccccc3c2)cc1.
What is the InChIKey of 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine?
The InChIKey is UGCTXRJGTHYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NS/c1-41(2,3)32-19-15-28(16-20-32)31-25-30-11-7-8-12-35(30)36(26-31)29-17-22-34(23-18-29)43-37-13-9-10-14-39(37)44-40-27-33(42(4,5)6)21-24-38(40)43/h7-27H,1-6H3.
What are the key properties of 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine?
3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine has a molecular weight of 589.85 g/mol, XLogP of 12.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine is sourced from PubChem (CID 166689734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).