9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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

C34H18F4S4 — CID 58224250

About 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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-6,15-bis(5-methyl-1-benzothiophen-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 58224250) has the molecular formula C34H18F4S4 and a molecular weight of 630.78 g/mol. Its IUPAC name is 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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 Name: 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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: 58224250
• Molecular Formula: C34H18F4S4
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.02
• IUPAC Name: 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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
• SMILES: Cc1ccc2sc(-c3cc4c(s3)-c3cc5c(cc3C4(F)F)-c3sc(-c4cc6cc(C)ccc6s4)cc3C5(F)F)cc2c1
• InChI: InChI=1S/C34H18F4S4/c1-15-3-5-25-17(7-15)9-27(39-25)29-13-23-31(41-29)19-11-22-20(12-21(19)33(23,35)36)32-24(34(22,37)38)14-30(42-32)28-10-18-8-16(2)4-6-26(18)40-28/h3-14H,1-2H3
• InChIKey: KEHRZVORFPHEDP-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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-6,15-bis(5-methyl-1-benzothiophen-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 58224250) is 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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-6,15-bis(5-methyl-1-benzothiophen-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-6,15-bis(5-methyl-1-benzothiophen-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 Cc1ccc2sc(-c3cc4c(s3)-c3cc5c(cc3C4(F)F)-c3sc(-c4cc6cc(C)ccc6s4)cc3C5(F)F)cc2c1.

What is the InChIKey of 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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 KEHRZVORFPHEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F4S4/c1-15-3-5-25-17(7-15)9-27(39-25)29-13-23-31(41-29)19-11-22-20(12-21(19)33(23,35)36)32-24(34(22,37)38)14-30(42-32)28-10-18-8-16(2)4-6-26(18)40-28/h3-14H,1-2H3.

What are the key properties of 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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-6,15-bis(5-methyl-1-benzothiophen-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 630.78 g/mol, XLogP of 12.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-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 58224250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).