(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione

C34H22F3NOS3 — CID 172506253

About (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione

(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione (PubChem CID 172506253) has the molecular formula C34H22F3NOS3 and a molecular weight of 613.75 g/mol. Its IUPAC name is (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione.

Molecular Properties

• Compound Name: (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione
• PubChem CID: 172506253
• Molecular Formula: C34H22F3NOS3
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.08
• IUPAC Name: (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione
• SMILES: CC1(C)c2ccccc2N2c3sc(/C=C4/C(=S)c5cc6ccoc6cc5C4=S)cc3C(C)(C(F)(F)F)c3cccc1c32
• InChI: InChI=1S/C34H22F3NOS3/c1-32(2)22-7-4-5-10-26(22)38-28-23(32)8-6-9-24(28)33(3,34(35,36)37)25-15-18(42-31(25)38)14-21-29(40)19-13-17-11-12-39-27(17)16-20(19)30(21)41/h4-16H,1-3H3/b21-14-
• InChIKey: JVVJGPRJUFWFIC-STZFKDTASA-N
• XLogP: 10.32
• TPSA: 16.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione?

The IUPAC name of (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione (CID 172506253) is (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione.

What is the SMILES notation for (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione?

The canonical SMILES for (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione is CC1(C)c2ccccc2N2c3sc(/C=C4/C(=S)c5cc6ccoc6cc5C4=S)cc3C(C)(C(F)(F)F)c3cccc1c32.

What is the InChIKey of (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione?

The InChIKey is JVVJGPRJUFWFIC-STZFKDTASA-N. The full InChI is InChI=1S/C34H22F3NOS3/c1-32(2)22-7-4-5-10-26(22)38-28-23(32)8-6-9-24(28)33(3,34(35,36)37)25-15-18(42-31(25)38)14-21-29(40)19-13-17-11-12-39-27(17)16-20(19)30(21)41/h4-16H,1-3H3/b21-14-.

What are the key properties of (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione?

(6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione has a molecular weight of 613.75 g/mol, XLogP of 10.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[7,13,13-trimethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl]methylidene]cyclopenta[f][1]benzofuran-5,7-dithione is sourced from PubChem (CID 172506253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).