24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene

C23H14Cl2S — CID 102168830

IUPAC24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene
SMILESClC1(Cl)SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12
InChIInChI=1S/C23H14Cl2S/c24-23(25)21-17-9-13-5-1-3-7-15(13)11-19(17)22(26-23)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,21-22H
InChIKeyLYQHKLDCMCTVAK-UHFFFAOYSA-N
MW393.34 g/mol
LogP7.41
Rot. Bonds

About 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene

24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene (PubChem CID 102168830) has the molecular formula C23H14Cl2S and a molecular weight of 393.34 g/mol. Its IUPAC name is 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene.

Molecular Properties

Compound Name24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene
PubChem CID102168830
Molecular FormulaC23H14Cl2S
Molecular Weight393.34 g/mol
Exact Mass392.02
IUPAC Name24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene
SMILESClC1(Cl)SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12
InChIInChI=1S/C23H14Cl2S/c24-23(25)21-17-9-13-5-1-3-7-15(13)11-19(17)22(26-23)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,21-22H
InChIKeyLYQHKLDCMCTVAK-UHFFFAOYSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene with MolForge

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Related Compounds

tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one
CID 58676573
lithium anthracene
CID 22662646
anthracene;silane
CID 131739126
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
anthracene;vanadium
CID 173418141
CID 158474185
CID 158474185
16-chlorohexacyclo[18.3.1.118,22.02,11.04,9.012,17]pentacosa-2,4,6,8,10,12(17),13,15-octaene
CID 167008847
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
CID 58625358
octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
CID 75586920
11-[2-(9H-fluoren-9-yl)ethyl]-11H-benzo[b]fluorene
CID 15494429
2-(3-cyclooctylnaphthalen-2-yl)pyridine
CID 102473918

Frequently Asked Questions

What is the IUPAC name of 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene?
The IUPAC name of 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene (CID 102168830) is 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene.
What is the SMILES notation for 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene?
The canonical SMILES for 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene is ClC1(Cl)SC2c3cc4ccccc4cc3C1c1cc3ccccc3cc12.
What is the InChIKey of 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene?
The InChIKey is LYQHKLDCMCTVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2S/c24-23(25)21-17-9-13-5-1-3-7-15(13)11-19(17)22(26-23)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,21-22H.
What are the key properties of 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene?
24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene has a molecular weight of 393.34 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene is sourced from PubChem (CID 102168830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).