2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C30H24S3 — CID 58224217

IUPAC2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(C)cc3C5)s2)cc1
InChIInChI=1S/C30H24S3/c1-15-5-7-19(8-6-15)24-9-10-25(32-24)26-14-21-13-23-17(3)27-22(18(4)28(23)30(21)33-26)12-20-11-16(2)31-29(20)27/h5-11,14H,12-13H2,1-4H3
InChIKeyLYYSOZIECPVSBL-UHFFFAOYSA-N
MW480.72 g/mol
LogP9.58
Rot. Bonds2

About 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 58224217) has the molecular formula C30H24S3 and a molecular weight of 480.72 g/mol. Its IUPAC name is 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID58224217
Molecular FormulaC30H24S3
Molecular Weight480.72 g/mol
Exact Mass480.10
IUPAC Name2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(C)cc3C5)s2)cc1
InChIInChI=1S/C30H24S3/c1-15-5-7-19(8-6-15)24-9-10-25(32-24)26-14-21-13-23-17(3)27-22(18(4)28(23)30(21)33-26)12-20-11-16(2)31-29(20)27/h5-11,14H,12-13H2,1-4H3
InChIKeyLYYSOZIECPVSBL-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 58224217) is 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is Cc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(C)cc3C5)s2)cc1.
What is the InChIKey of 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is LYYSOZIECPVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24S3/c1-15-5-7-19(8-6-15)24-9-10-25(32-24)26-14-21-13-23-17(3)27-22(18(4)28(23)30(21)33-26)12-20-11-16(2)31-29(20)27/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 480.72 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11-trimethyl-15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 58224217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).