3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine

C72H70F6N2S2 — CID 88572707

IUPAC3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2c1cc2c(c(C(F)(F)F)c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3c-4cc(N4c5ccc(C(C)(C)C)cc5Sc5cc(C(C)(C)C)ccc54)cc3C(F)(F)F)ccc1-2
InChIInChI=1S/C72H70F6N2S2/c1-65(2,3)41-19-25-55-59(31-41)81-60-32-42(66(4,5)6)20-26-56(60)79(55)45-35-49-47-23-17-39(29-51(47)69(13,14)63(49)53(37-45)71(73,74)75)40-18-24-48-50-36-46(38-54(72(76,77)78)64(50)70(15,16)52(48)30-40)80-57-27-21-43(67(7,8)9)33-61(57)82-62-34-44(68(10,11)12)22-28-58(62)80/h17-38H,1-16H3
InChIKeyLQOWYXCDSHUXSS-UHFFFAOYSA-N
MW1141.49 g/mol
LogP23.06
Rot. Bonds3

About 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine

3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine (PubChem CID 88572707) has the molecular formula C72H70F6N2S2 and a molecular weight of 1141.49 g/mol. Its IUPAC name is 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine.

Molecular Properties

Compound Name3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine
PubChem CID88572707
Molecular FormulaC72H70F6N2S2
Molecular Weight1141.49 g/mol
Exact Mass1140.49
IUPAC Name3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2c1cc2c(c(C(F)(F)F)c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3c-4cc(N4c5ccc(C(C)(C)C)cc5Sc5cc(C(C)(C)C)ccc54)cc3C(F)(F)F)ccc1-2
InChIInChI=1S/C72H70F6N2S2/c1-65(2,3)41-19-25-55-59(31-41)81-60-32-42(66(4,5)6)20-26-56(60)79(55)45-35-49-47-23-17-39(29-51(47)69(13,14)63(49)53(37-45)71(73,74)75)40-18-24-48-50-36-46(38-54(72(76,77)78)64(50)70(15,16)52(48)30-40)80-57-27-21-43(67(7,8)9)33-61(57)82-62-34-44(68(10,11)12)22-28-58(62)80/h17-38H,1-16H3
InChIKeyLQOWYXCDSHUXSS-UHFFFAOYSA-N
XLogP23.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.49
LogP ≤ 523.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine?
The IUPAC name of 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine (CID 88572707) is 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine.
What is the SMILES notation for 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine?
The canonical SMILES for 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine is CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2c1cc2c(c(C(F)(F)F)c1)C(C)(C)c1cc(-c3ccc4c(c3)C(C)(C)c3c-4cc(N4c5ccc(C(C)(C)C)cc5Sc5cc(C(C)(C)C)ccc54)cc3C(F)(F)F)ccc1-2.
What is the InChIKey of 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine?
The InChIKey is LQOWYXCDSHUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70F6N2S2/c1-65(2,3)41-19-25-55-59(31-41)81-60-32-42(66(4,5)6)20-26-56(60)79(55)45-35-49-47-23-17-39(29-51(47)69(13,14)63(49)53(37-45)71(73,74)75)40-18-24-48-50-36-46(38-54(72(76,77)78)64(50)70(15,16)52(48)30-40)80-57-27-21-43(67(7,8)9)33-61(57)82-62-34-44(68(10,11)12)22-28-58(62)80/h17-38H,1-16H3.
What are the key properties of 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine?
3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine has a molecular weight of 1141.49 g/mol, XLogP of 23.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-9,9-dimethyl-1-(trifluoromethyl)fluoren-3-yl]phenothiazine is sourced from PubChem (CID 88572707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).