2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one

C33H36OS — CID 89027833

IUPAC2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5cc(CCCC)c(CCCC)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C33H36OS/c1-4-7-10-22-13-14-31-29(15-22)33(34)30-20-27-18-25-16-23(11-8-5-2)24(12-9-6-3)17-26(25)19-28(27)21-32(30)35-31/h13-21H,4-12H2,1-3H3
InChIKeyGHACZHFUPYFJKZ-UHFFFAOYSA-N
MW480.72 g/mol
LogP9.75
Rot. Bonds9

About 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one

2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one (PubChem CID 89027833) has the molecular formula C33H36OS and a molecular weight of 480.72 g/mol. Its IUPAC name is 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
PubChem CID89027833
Molecular FormulaC33H36OS
Molecular Weight480.72 g/mol
Exact Mass480.25
IUPAC Name2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5cc(CCCC)c(CCCC)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C33H36OS/c1-4-7-10-22-13-14-31-29(15-22)33(34)30-20-27-18-25-16-23(11-8-5-2)24(12-9-6-3)17-26(25)19-28(27)21-32(30)35-31/h13-21H,4-12H2,1-3H3
InChIKeyGHACZHFUPYFJKZ-UHFFFAOYSA-N
XLogP9.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787
2-butyl-8,11-dichloronaphtho[2,3-b]thioxanthen-14-one
CID 89027951
2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 89027957
3-butylthioxanthen-9-one
CID 122699511
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
2,3,8,9-tetrabutyltetracene
CID 102053257
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
2,4-dihexylthioxanthen-9-one
CID 159572368
2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502532

Frequently Asked Questions

What is the IUPAC name of 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one (CID 89027833) is 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one is CCCCc1ccc2sc3cc4cc5cc(CCCC)c(CCCC)cc5cc4cc3c(=O)c2c1.
What is the InChIKey of 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is GHACZHFUPYFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36OS/c1-4-7-10-22-13-14-31-29(15-22)33(34)30-20-27-18-25-16-23(11-8-5-2)24(12-9-6-3)17-26(25)19-28(27)21-32(30)35-31/h13-21H,4-12H2,1-3H3.
What are the key properties of 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one?
2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 480.72 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 89027833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).