10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one

C40H29O3S+ — CID 58320902

IUPAC10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(-[s+]4c5ccccc5c(=O)c5ccccc54)cc32)cc1
InChIInChI=1S/C40H29O3S/c1-42-28-19-15-26(16-20-28)40(27-17-21-29(43-2)22-18-27)35-12-6-3-9-31(35)32-24-23-30(25-36(32)40)44-37-13-7-4-10-33(37)39(41)34-11-5-8-14-38(34)44/h3-25H,1-2H3/q+1
InChIKeyJQABWDMCXOUARG-UHFFFAOYSA-N
MW589.74 g/mol
LogP9.47
Rot. Bonds5

About 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one

10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one (PubChem CID 58320902) has the molecular formula C40H29O3S+ and a molecular weight of 589.74 g/mol. Its IUPAC name is 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one
PubChem CID58320902
Molecular FormulaC40H29O3S+
Molecular Weight589.74 g/mol
Exact Mass589.18
IUPAC Name10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(-[s+]4c5ccccc5c(=O)c5ccccc54)cc32)cc1
InChIInChI=1S/C40H29O3S/c1-42-28-19-15-26(16-20-28)40(27-17-21-29(43-2)22-18-27)35-12-6-3-9-31(35)32-24-23-30(25-36(32)40)44-37-13-7-4-10-33(37)39(41)34-11-5-8-14-38(34)44/h3-25H,1-2H3/q+1
InChIKeyJQABWDMCXOUARG-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
6-Methoxy-3-thiahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4(9),5,7,12,14,16(24),17,19,21-undecaen-10-one
CID 12174415
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
[4-[9-[4-(4-Fluorobenzoyl)oxyphenyl]-2-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylfluoren-9-yl]phenyl] 4-fluorobenzoate
CID 118214502
bis(4-methylphenyl)methanone;3,3-dimethylpentane;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;methane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,1,3,5,6-pentamethyl-3-(4-methylphenyl)-2H-indene;propane;1,3-xylene;1,4-xylene
CID 158006312
3-(4-Tert-butylphenyl)-1-(4-methoxyphenyl)thioxanthen-9-one
CID 101810212
(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
CID 164668200
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-thianthren-5-ium-5-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166446978
[4-[4-[5-Fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-(4-methoxyphenyl)methanone
CID 139748104
[5-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-2-methylphenyl]-phenylmethanone
CID 139989837
[2-[4-[5-Methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylphenyl]-phenylmethanone
CID 139989945
4-Phenacyl-benzo[b]thieno[17,3,5(10),16-tetraen-3-ol
CID 45027912

Frequently Asked Questions

What is the IUPAC name of 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one?
The IUPAC name of 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one (CID 58320902) is 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one?
The canonical SMILES for 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one is COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(-[s+]4c5ccccc5c(=O)c5ccccc54)cc32)cc1.
What is the InChIKey of 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one?
The InChIKey is JQABWDMCXOUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29O3S/c1-42-28-19-15-26(16-20-28)40(27-17-21-29(43-2)22-18-27)35-12-6-3-9-31(35)32-24-23-30(25-36(32)40)44-37-13-7-4-10-33(37)39(41)34-11-5-8-14-38(34)44/h3-25H,1-2H3/q+1.
What are the key properties of 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one?
10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one has a molecular weight of 589.74 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9,9-bis(4-methoxyphenyl)fluoren-2-yl]thioxanthen-10-ium-9-one is sourced from PubChem (CID 58320902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).