6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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

C34H22S6 — CID 58224324

IUPAC6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5)s2)s1
InChIInChI=1S/C34H22S6/c1-17-3-5-25(35-17)27-7-9-29(37-27)31-15-21-11-19-14-24-20(13-23(19)33(21)39-31)12-22-16-32(40-34(22)24)30-10-8-28(38-30)26-6-4-18(2)36-26/h3-10,13-16H,11-12H2,1-2H3
InChIKeyIODCDMNKRUGAFW-UHFFFAOYSA-N
MW622.95 g/mol
LogP12.48
Rot. Bonds4

About 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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

6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 58224324) has the molecular formula C34H22S6 and a molecular weight of 622.95 g/mol. Its IUPAC name is 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 Name6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 CID58224324
Molecular FormulaC34H22S6
Molecular Weight622.95 g/mol
Exact Mass622.00
IUPAC Name6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5)s2)s1
InChIInChI=1S/C34H22S6/c1-17-3-5-25(35-17)27-7-9-29(37-27)31-15-21-11-19-14-24-20(13-23(19)33(21)39-31)12-22-16-32(40-34(22)24)30-10-8-28(38-30)26-6-4-18(2)36-26/h3-10,13-16H,11-12H2,1-2H3
InChIKeyIODCDMNKRUGAFW-UHFFFAOYSA-N
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 58224324) is 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 Cc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5)s2)s1.
What is the InChIKey of 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 IODCDMNKRUGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22S6/c1-17-3-5-25(35-17)27-7-9-29(37-27)31-15-21-11-19-14-24-20(13-23(19)33(21)39-31)12-22-16-32(40-34(22)24)30-10-8-28(38-30)26-6-4-18(2)36-26/h3-10,13-16H,11-12H2,1-2H3.
What are the key properties of 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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?
6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 622.95 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 58224324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).