6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene

C25H14S4 — CID 146620994

IUPAC6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
SMILESCc1ccc(-c2cc3cc4sc5c6cc7sccc7cc6sc5c4cc3s2)cc1
InChIInChI=1S/C25H14S4/c1-13-2-4-14(5-3-13)20-9-16-10-23-18(12-21(16)27-20)25-24(29-23)17-11-19-15(6-7-26-19)8-22(17)28-25/h2-12H,1H3
InChIKeyAJWOSZIJXBZSNV-UHFFFAOYSA-N
MW442.66 g/mol
LogP9.67
Rot. Bonds1

About 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene

6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene (PubChem CID 146620994) has the molecular formula C25H14S4 and a molecular weight of 442.66 g/mol. Its IUPAC name is 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene.

Molecular Properties

Compound Name6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
PubChem CID146620994
Molecular FormulaC25H14S4
Molecular Weight442.66 g/mol
Exact Mass442.00
IUPAC Name6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
SMILESCc1ccc(-c2cc3cc4sc5c6cc7sccc7cc6sc5c4cc3s2)cc1
InChIInChI=1S/C25H14S4/c1-13-2-4-14(5-3-13)20-9-16-10-23-18(12-21(16)27-20)25-24(29-23)17-11-19-15(6-7-26-19)8-22(17)28-25/h2-12H,1H3
InChIKeyAJWOSZIJXBZSNV-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene with MolForge

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Related Compounds

2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 25213369
3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
CID 123242339
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 134299494
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
5-phenyl-12-(5-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 118593179
trimethyl-[4-[4-[16-[4-(4-methylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-yl]phenyl]phenyl]silane
CID 165089081
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene?
The IUPAC name of 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene (CID 146620994) is 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene.
What is the SMILES notation for 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene?
The canonical SMILES for 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene is Cc1ccc(-c2cc3cc4sc5c6cc7sccc7cc6sc5c4cc3s2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene?
The InChIKey is AJWOSZIJXBZSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14S4/c1-13-2-4-14(5-3-13)20-9-16-10-23-18(12-21(16)27-20)25-24(29-23)17-11-19-15(6-7-26-19)8-22(17)28-25/h2-12H,1H3.
What are the key properties of 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene?
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene has a molecular weight of 442.66 g/mol, XLogP of 9.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene is sourced from PubChem (CID 146620994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).