15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene

C25H16S — CID 13409743

IUPAC15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene
SMILESCc1cc2sc3ccccc3c2c2cc3c(ccc4ccccc43)cc12
InChIInChI=1S/C25H16S/c1-15-12-24-25(19-8-4-5-9-23(19)26-24)22-14-21-17(13-20(15)22)11-10-16-6-2-3-7-18(16)21/h2-14H,1H3
InChIKeyJXJVZJCHCARBCL-UHFFFAOYSA-N
MW348.47 g/mol
LogP7.82
Rot. Bonds

About 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene

15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene (PubChem CID 13409743) has the molecular formula C25H16S and a molecular weight of 348.47 g/mol. Its IUPAC name is 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene.

Molecular Properties

Compound Name15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene
PubChem CID13409743
Molecular FormulaC25H16S
Molecular Weight348.47 g/mol
Exact Mass348.10
IUPAC Name15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene
SMILESCc1cc2sc3ccccc3c2c2cc3c(ccc4ccccc43)cc12
InChIInChI=1S/C25H16S/c1-15-12-24-25(19-8-4-5-9-23(19)26-24)22-14-21-17(13-20(15)22)11-10-16-6-2-3-7-18(16)21/h2-14H,1H3
InChIKeyJXJVZJCHCARBCL-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene with MolForge

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Related Compounds

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CID 89117299
1-methyldibenzothiophene
CID 23839
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
2-naphtho[2,1-b][1]benzothiol-5-ylnaphthalen-1-amine
CID 145407821
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
2-methylbenzo[e][1]benzothiole
CID 13101461
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286

Frequently Asked Questions

What is the IUPAC name of 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene?
The IUPAC name of 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene (CID 13409743) is 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene.
What is the SMILES notation for 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene?
The canonical SMILES for 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene is Cc1cc2sc3ccccc3c2c2cc3c(ccc4ccccc43)cc12.
What is the InChIKey of 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene?
The InChIKey is JXJVZJCHCARBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16S/c1-15-12-24-25(19-8-4-5-9-23(19)26-24)22-14-21-17(13-20(15)22)11-10-16-6-2-3-7-18(16)21/h2-14H,1H3.
What are the key properties of 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene?
15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene has a molecular weight of 348.47 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-18-thiahexacyclo[12.11.0.03,12.04,9.017,25.019,24]pentacosa-1(14),2,4,6,8,10,12,15,17(25),19,21,23-dodecaene is sourced from PubChem (CID 13409743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).