15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol

C22H12OS2 — CID 122516730

IUPAC15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol
SMILESOc1cc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12
InChIInChI=1S/C22H12OS2/c23-16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-21(16)25-20-15-7-3-4-8-17(15)24-22(19)20/h1-11,23H
InChIKeyDNYIFXQFYMKXJH-UHFFFAOYSA-N
MW356.47 g/mol
LogP7.28
Rot. Bonds

About 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol

15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol (PubChem CID 122516730) has the molecular formula C22H12OS2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol.

Molecular Properties

Compound Name15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol
PubChem CID122516730
Molecular FormulaC22H12OS2
Molecular Weight356.47 g/mol
Exact Mass356.03
IUPAC Name15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol
SMILESOc1cc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12
InChIInChI=1S/C22H12OS2/c23-16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-21(16)25-20-15-7-3-4-8-17(15)24-22(19)20/h1-11,23H
InChIKeyDNYIFXQFYMKXJH-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol with MolForge

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Related Compounds

13-chloro-15,23-dithia-12-azahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1(14),2(11),3,5,7,9,12,16(24),17,19,21-undecaene
CID 171987141
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
phenanthrene-2,4-diol
CID 640647
pyrene-4,9-diol
CID 15270756
hexahelicen-1-ol
CID 102137730
11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 134338033
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
4-methyldibenzothiophene-1,3-diol
CID 170237244
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423

Frequently Asked Questions

What is the IUPAC name of 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol?
The IUPAC name of 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol (CID 122516730) is 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol.
What is the SMILES notation for 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol?
The canonical SMILES for 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol is Oc1cc2ccc3ccccc3c2c2c1sc1c3ccccc3sc12.
What is the InChIKey of 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol?
The InChIKey is DNYIFXQFYMKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12OS2/c23-16-11-13-10-9-12-5-1-2-6-14(12)18(13)19-21(16)25-20-15-7-3-4-8-17(15)24-22(19)20/h1-11,23H.
What are the key properties of 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol?
15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol has a molecular weight of 356.47 g/mol, XLogP of 7.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,23-dithiahexacyclo[12.10.0.02,11.03,8.016,24.017,22]tetracosa-1,3,5,7,9,11,13,16(24),17,19,21-undecaen-13-ol is sourced from PubChem (CID 122516730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).