2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C36H26S4 — CID 58224194

IUPAC2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCc1ccc2sc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(-c4cc6cc(C)ccc6s4)cc3C5)cc2c1
InChIInChI=1S/C36H26S4/c1-17-5-7-27-21(9-17)13-29(37-27)31-15-23-11-25-20(4)34-26(19(3)33(25)35(23)39-31)12-24-16-32(40-36(24)34)30-14-22-10-18(2)6-8-28(22)38-30/h5-10,13-16H,11-12H2,1-4H3
InChIKeyATYUCWARSGKFKH-UHFFFAOYSA-N
MW586.87 g/mol
LogP11.95
Rot. Bonds2

About 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 58224194) has the molecular formula C36H26S4 and a molecular weight of 586.87 g/mol. Its IUPAC name is 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID58224194
Molecular FormulaC36H26S4
Molecular Weight586.87 g/mol
Exact Mass586.09
IUPAC Name2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCc1ccc2sc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(-c4cc6cc(C)ccc6s4)cc3C5)cc2c1
InChIInChI=1S/C36H26S4/c1-17-5-7-27-21(9-17)13-29(37-27)31-15-23-11-25-20(4)34-26(19(3)33(25)35(23)39-31)12-24-16-32(40-36(24)34)30-14-22-10-18(2)6-8-28(22)38-30/h5-10,13-16H,11-12H2,1-4H3
InChIKeyATYUCWARSGKFKH-UHFFFAOYSA-N
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 58224194) is 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is Cc1ccc2sc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4)-c3sc(-c4cc6cc(C)ccc6s4)cc3C5)cc2c1.
What is the InChIKey of 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is ATYUCWARSGKFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26S4/c1-17-5-7-27-21(9-17)13-29(37-27)31-15-23-11-25-20(4)34-26(19(3)33(25)35(23)39-31)12-24-16-32(40-36(24)34)30-14-22-10-18(2)6-8-28(22)38-30/h5-10,13-16H,11-12H2,1-4H3.
What are the key properties of 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 586.87 g/mol, XLogP of 11.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 58224194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).