4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile

C40H10F8N4O4S2 — CID 170376044

IUPAC4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(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
InChIInChI=1S/C40H10F8N4O4S2/c41-29-17(11-49)30(42)34(46)27(33(29)45)37(53)23-1-3-25(57-23)39-51-19-7-13-5-16-10-22-20(8-14(16)6-15(13)9-21(19)55-39)52-40(56-22)26-4-2-24(58-26)38(54)28-35(47)31(43)18(12-50)32(44)36(28)48/h1-10H
InChIKeyJVDIDPQTJAJTRJ-UHFFFAOYSA-N
MW826.66 g/mol
LogP11.05
Rot. Bonds6

About 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile

4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 170376044) has the molecular formula C40H10F8N4O4S2 and a molecular weight of 826.66 g/mol. Its IUPAC name is 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID170376044
Molecular FormulaC40H10F8N4O4S2
Molecular Weight826.66 g/mol
Exact Mass826.00
IUPAC Name4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(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
InChIInChI=1S/C40H10F8N4O4S2/c41-29-17(11-49)30(42)34(46)27(33(29)45)37(53)23-1-3-25(57-23)39-51-19-7-13-5-16-10-22-20(8-14(16)6-15(13)9-21(19)55-39)52-40(56-22)26-4-2-24(58-26)38(54)28-35(47)31(43)18(12-50)32(44)36(28)48/h1-10H
InChIKeyJVDIDPQTJAJTRJ-UHFFFAOYSA-N
XLogP11.05
TPSA133.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.66
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile (CID 170376044) is 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(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 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is JVDIDPQTJAJTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H10F8N4O4S2/c41-29-17(11-49)30(42)34(46)27(33(29)45)37(53)23-1-3-25(57-23)39-51-19-7-13-5-16-10-22-20(8-14(16)6-15(13)9-21(19)55-39)52-40(56-22)26-4-2-24(58-26)38(54)28-35(47)31(43)18(12-50)32(44)36(28)48/h1-10H.
What are the key properties of 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile?
4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 826.66 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)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]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 170376044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).