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

C72H73F3N2S2 — CID 88570239

IUPAC3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-1,9,9-trimethylfluoren-3-yl]phenothiazine
SMILESCc1cc(N2c3ccc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)ccc32)cc2c1C(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/C72H73F3N2S2/c1-40-30-47(76-56-26-20-43(66(2,3)4)33-60(56)78-61-34-44(67(5,6)7)21-27-57(61)76)37-51-49-24-18-41(31-53(49)70(14,15)64(40)51)42-19-25-50-52-38-48(39-55(72(73,74)75)65(52)71(16,17)54(50)32-42)77-58-28-22-45(68(8,9)10)35-62(58)79-63-36-46(69(11,12)13)23-29-59(63)77/h18-39H,1-17H3
InChIKeyADGKVYLXZDKNLS-UHFFFAOYSA-N
MW1087.52 g/mol
LogP22.35
Rot. Bonds3

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

3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-1,9,9-trimethylfluoren-3-yl]phenothiazine (PubChem CID 88570239) has the molecular formula C72H73F3N2S2 and a molecular weight of 1087.52 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]-1,9,9-trimethylfluoren-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]-1,9,9-trimethylfluoren-3-yl]phenothiazine
PubChem CID88570239
Molecular FormulaC72H73F3N2S2
Molecular Weight1087.52 g/mol
Exact Mass1086.52
IUPAC Name3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-1,9,9-trimethylfluoren-3-yl]phenothiazine
SMILESCc1cc(N2c3ccc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)ccc32)cc2c1C(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/C72H73F3N2S2/c1-40-30-47(76-56-26-20-43(66(2,3)4)33-60(56)78-61-34-44(67(5,6)7)21-27-57(61)76)37-51-49-24-18-41(31-53(49)70(14,15)64(40)51)42-19-25-50-52-38-48(39-55(72(73,74)75)65(52)71(16,17)54(50)32-42)77-58-28-22-45(68(8,9)10)35-62(58)79-63-36-46(69(11,12)13)23-29-59(63)77/h18-39H,1-17H3
InChIKeyADGKVYLXZDKNLS-UHFFFAOYSA-N
XLogP22.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.52
LogP ≤ 522.35
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]-1,9,9-trimethylfluoren-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]-1,9,9-trimethylfluoren-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]-1,9,9-trimethylfluoren-3-yl]phenothiazine (CID 88570239) is 3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-1,9,9-trimethylfluoren-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]-1,9,9-trimethylfluoren-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]-1,9,9-trimethylfluoren-3-yl]phenothiazine is Cc1cc(N2c3ccc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)ccc32)cc2c1C(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]-1,9,9-trimethylfluoren-3-yl]phenothiazine?
The InChIKey is ADGKVYLXZDKNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H73F3N2S2/c1-40-30-47(76-56-26-20-43(66(2,3)4)33-60(56)78-61-34-44(67(5,6)7)21-27-57(61)76)37-51-49-24-18-41(31-53(49)70(14,15)64(40)51)42-19-25-50-52-38-48(39-55(72(73,74)75)65(52)71(16,17)54(50)32-42)77-58-28-22-45(68(8,9)10)35-62(58)79-63-36-46(69(11,12)13)23-29-59(63)77/h18-39H,1-17H3.
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]-1,9,9-trimethylfluoren-3-yl]phenothiazine?
3,7-ditert-butyl-10-[7-[6-(3,7-ditert-butylphenothiazin-10-yl)-9,9-dimethyl-8-(trifluoromethyl)fluoren-2-yl]-1,9,9-trimethylfluoren-3-yl]phenothiazine has a molecular weight of 1087.52 g/mol, XLogP of 22.35, 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]-1,9,9-trimethylfluoren-3-yl]phenothiazine is sourced from PubChem (CID 88570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).