9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene

C36H22F4S6 — CID 58224403

IUPAC9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4(F)F)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5(F)F)s2)s1
InChIInChI=1S/C36H22F4S6/c1-15-5-7-21(41-15)23-9-11-25(43-23)27-13-19-33(45-27)29-17(3)32-30(18(4)31(29)35(19,37)38)34-20(36(32,39)40)14-28(46-34)26-12-10-24(44-26)22-8-6-16(2)42-22/h5-14H,1-4H3
InChIKeyOALITCULBRRCMW-UHFFFAOYSA-N
MW722.97 g/mol
LogP14.20
Rot. Bonds4

About 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene

9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 58224403) has the molecular formula C36H22F4S6 and a molecular weight of 722.97 g/mol. Its IUPAC name is 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID58224403
Molecular FormulaC36H22F4S6
Molecular Weight722.97 g/mol
Exact Mass722.00
IUPAC Name9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4(F)F)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5(F)F)s2)s1
InChIInChI=1S/C36H22F4S6/c1-15-5-7-21(41-15)23-9-11-25(43-23)27-13-19-33(45-27)29-17(3)32-30(18(4)31(29)35(19,37)38)34-20(36(32,39)40)14-28(46-34)26-12-10-24(44-26)22-8-6-16(2)42-22/h5-14H,1-4H3
InChIKeyOALITCULBRRCMW-UHFFFAOYSA-N
XLogP14.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,9,18,18-tetrafluoro-2,11-dimethyl-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(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 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene (CID 58224403) is 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene is Cc1ccc(-c2ccc(-c3cc4c(s3)-c3c(C)c5c(c(C)c3C4(F)F)-c3sc(-c4ccc(-c6ccc(C)s6)s4)cc3C5(F)F)s2)s1.
What is the InChIKey of 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is OALITCULBRRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F4S6/c1-15-5-7-21(41-15)23-9-11-25(43-23)27-13-19-33(45-27)29-17(3)32-30(18(4)31(29)35(19,37)38)34-20(36(32,39)40)14-28(46-34)26-12-10-24(44-26)22-8-6-16(2)42-22/h5-14H,1-4H3.
What are the key properties of 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene?
9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 722.97 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18-tetrafluoro-2,11-dimethyl-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(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 58224403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).