4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one

C33H18F3NOS — CID 164809058

IUPAC4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
SMILESO=C1c2ccccc2C2(c3ccccc31)c1ccccc1N1c3cc(C(F)(F)F)ccc3Sc3cccc2c31
InChIInChI=1S/C33H18F3NOS/c34-33(35,36)19-16-17-28-27(18-19)37-26-14-6-5-12-24(26)32(25-13-7-15-29(39-28)30(25)37)22-10-3-1-8-20(22)31(38)21-9-2-4-11-23(21)32/h1-18H
InChIKeyWNQIXSZVAQEGEK-UHFFFAOYSA-N
MW533.57 g/mol
LogP8.88
Rot. Bonds

About 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one

4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one (PubChem CID 164809058) has the molecular formula C33H18F3NOS and a molecular weight of 533.57 g/mol. Its IUPAC name is 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one.

Molecular Properties

Compound Name4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
PubChem CID164809058
Molecular FormulaC33H18F3NOS
Molecular Weight533.57 g/mol
Exact Mass533.11
IUPAC Name4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
SMILESO=C1c2ccccc2C2(c3ccccc31)c1ccccc1N1c3cc(C(F)(F)F)ccc3Sc3cccc2c31
InChIInChI=1S/C33H18F3NOS/c34-33(35,36)19-16-17-28-27(18-19)37-26-14-6-5-12-24(26)32(25-13-7-15-29(39-28)30(25)37)22-10-3-1-8-20(22)31(38)21-9-2-4-11-23(21)32/h1-18H
InChIKeyWNQIXSZVAQEGEK-UHFFFAOYSA-N
XLogP8.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile
CID 167156949
spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809024
21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
CID 71249547
spiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,10'-anthracene]-9'-one
CID 165041294
4-tert-butyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]phenol
CID 122219314
10'-(3-phenylphenyl)-10-(4-phenylphenyl)-2'-(trifluoromethyl)-9,9'-spirobi[acridine]
CID 176670445
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3H-isoindol-1-one
CID 153351269
10-[3-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 24841513

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?
The IUPAC name of 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one (CID 164809058) is 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one.
What is the SMILES notation for 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?
The canonical SMILES for 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one is O=C1c2ccccc2C2(c3ccccc31)c1ccccc1N1c3cc(C(F)(F)F)ccc3Sc3cccc2c31.
What is the InChIKey of 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?
The InChIKey is WNQIXSZVAQEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F3NOS/c34-33(35,36)19-16-17-28-27(18-19)37-26-14-6-5-12-24(26)32(25-13-7-15-29(39-28)30(25)37)22-10-3-1-8-20(22)31(38)21-9-2-4-11-23(21)32/h1-18H.
What are the key properties of 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one?
4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one has a molecular weight of 533.57 g/mol, XLogP of 8.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one is sourced from PubChem (CID 164809058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).