2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile

C40H10F8N4O4S2 — CID 169314067

About 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile

2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile (PubChem CID 169314067) has the molecular formula C40H10F8N4O4S2 and a molecular weight of 826.66 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile
• PubChem CID: 169314067
• Molecular Formula: C40H10F8N4O4S2
• Molecular Weight: 826.66 g/mol
• Exact Mass: 826.00
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile
• SMILES: [C-]#[N+]c1c(F)c(F)c(C(=O)c2ccc(-c3nc4cc5cc6cc7oc(-c8ccc(C(=O)c9c(F)c(F)c(C#N)c(F)c9F)s8)nc7cc6cc5cc4o3)s2)c(F)c1F
• InChI: InChI=1S/C40H10F8N4O4S2/c1-50-36-34(47)32(45)27(33(46)35(36)48)38(54)23-3-5-25(58-23)40-52-19-9-14-7-15-10-20-18(8-13(15)6-16(14)11-21(19)56-40)51-39(55-20)24-4-2-22(57-24)37(53)26-30(43)28(41)17(12-49)29(42)31(26)44/h2-11H
• InChIKey: WYWGNCGIUODEJH-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 114.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.66
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile (CID 169314067) is 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile is [C-]#[N+]c1c(F)c(F)c(C(=O)c2ccc(-c3nc4cc5cc6cc7oc(-c8ccc(C(=O)c9c(F)c(F)c(C#N)c(F)c9F)s8)nc7cc6cc5cc4o3)s2)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile?

The InChIKey is WYWGNCGIUODEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H10F8N4O4S2/c1-50-36-34(47)32(45)27(33(46)35(36)48)38(54)23-3-5-25(58-23)40-52-19-9-14-7-15-10-20-18(8-13(15)6-16(14)11-21(19)56-40)51-39(55-20)24-4-2-22(57-24)37(53)26-30(43)28(41)17(12-49)29(42)31(26)44/h2-11H.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile?

2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile has a molecular weight of 826.66 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile is sourced from PubChem (CID 169314067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).