10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine

C46H40N2S2 — CID 24814670

IUPAC10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
SMILESCC(C)(C)c1ccc2c(N3c4ccccc4Sc4ccccc43)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Sc4ccccc43)c2c1
InChIInChI=1S/C46H40N2S2/c1-45(2,3)29-23-25-31-33(27-29)43(47-35-15-7-11-19-39(35)49-40-20-12-8-16-36(40)47)32-26-24-30(46(4,5)6)28-34(32)44(31)48-37-17-9-13-21-41(37)50-42-22-14-10-18-38(42)48/h7-28H,1-6H3
InChIKeyPRAXZIFQKJETHP-UHFFFAOYSA-N
MW684.97 g/mol
LogP14.46
Rot. Bonds2

About 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine

10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine (PubChem CID 24814670) has the molecular formula C46H40N2S2 and a molecular weight of 684.97 g/mol. Its IUPAC name is 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine.

Molecular Properties

Compound Name10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
PubChem CID24814670
Molecular FormulaC46H40N2S2
Molecular Weight684.97 g/mol
Exact Mass684.26
IUPAC Name10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
SMILESCC(C)(C)c1ccc2c(N3c4ccccc4Sc4ccccc43)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Sc4ccccc43)c2c1
InChIInChI=1S/C46H40N2S2/c1-45(2,3)29-23-25-31-33(27-29)43(47-35-15-7-11-19-39(35)49-40-20-12-8-16-36(40)47)32-26-24-30(46(4,5)6)28-34(32)44(31)48-37-17-9-13-21-41(37)50-42-22-14-10-18-38(42)48/h7-28H,1-6H3
InChIKeyPRAXZIFQKJETHP-UHFFFAOYSA-N
XLogP14.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-10-phenylphenothiazine
CID 134252291
20-[2,6-ditert-butyl-10-(10H-phenazin-5-yl)anthracen-9-yl]-16-oxa-27-thia-20-azaheptacyclo[15.12.0.02,15.03,8.09,14.019,28.021,26]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19(28),21,23,25-tridecaene
CID 146213515
4-tert-butyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
CID 122219314
17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
CID 164809042
10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
CID 139553087
9-(4-tert-butyl-2,6-dimethylphenyl)-2-methylfuro[3,2-b][1,4]benzothiazine
CID 59572687
10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553126
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine
CID 160797933
11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 165100873
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
CID 166689734
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine?
The IUPAC name of 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine (CID 24814670) is 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine.
What is the SMILES notation for 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine?
The canonical SMILES for 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine is CC(C)(C)c1ccc2c(N3c4ccccc4Sc4ccccc43)c3cc(C(C)(C)C)ccc3c(N3c4ccccc4Sc4ccccc43)c2c1.
What is the InChIKey of 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine?
The InChIKey is PRAXZIFQKJETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2S2/c1-45(2,3)29-23-25-31-33(27-29)43(47-35-15-7-11-19-39(35)49-40-20-12-8-16-36(40)47)32-26-24-30(46(4,5)6)28-34(32)44(31)48-37-17-9-13-21-41(37)50-42-22-14-10-18-38(42)48/h7-28H,1-6H3.
What are the key properties of 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine?
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine has a molecular weight of 684.97 g/mol, XLogP of 14.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine is sourced from PubChem (CID 24814670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).