2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile

C24H14F4N6S — CID 170541420

IUPAC2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile
SMILESCC(C)c1c2nsnc2c(C(C)C)c2nc3c(nc12)C(=C(C#N)C#N)c1c(F)c(F)c(F)c(F)c1-3
InChIInChI=1S/C24H14F4N6S/c1-7(2)10-19-20(11(8(3)4)24-23(10)33-35-34-24)32-22-14-13(15(25)17(27)18(28)16(14)26)12(21(22)31-19)9(5-29)6-30/h7-8H,1-4H3
InChIKeyBPJFGZVEARIXJX-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.27
Rot. Bonds2

About 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile

2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile (PubChem CID 170541420) has the molecular formula C24H14F4N6S and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile
PubChem CID170541420
Molecular FormulaC24H14F4N6S
Molecular Weight494.48 g/mol
Exact Mass494.09
IUPAC Name2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile
SMILESCC(C)c1c2nsnc2c(C(C)C)c2nc3c(nc12)C(=C(C#N)C#N)c1c(F)c(F)c(F)c(F)c1-3
InChIInChI=1S/C24H14F4N6S/c1-7(2)10-19-20(11(8(3)4)24-23(10)33-35-34-24)32-22-14-13(15(25)17(27)18(28)16(14)26)12(21(22)31-19)9(5-29)6-30/h7-8H,1-4H3
InChIKeyBPJFGZVEARIXJX-UHFFFAOYSA-N
XLogP6.27
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile?
The IUPAC name of 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile (CID 170541420) is 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile is CC(C)c1c2nsnc2c(C(C)C)c2nc3c(nc12)C(=C(C#N)C#N)c1c(F)c(F)c(F)c(F)c1-3.
What is the InChIKey of 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile?
The InChIKey is BPJFGZVEARIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N6S/c1-7(2)10-19-20(11(8(3)4)24-23(10)33-35-34-24)32-22-14-13(15(25)17(27)18(28)16(14)26)12(21(22)31-19)9(5-29)6-30/h7-8H,1-4H3.
What are the key properties of 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile?
2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile has a molecular weight of 494.48 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6,7,8-tetrafluoro-14,20-di(propan-2-yl)-17-thia-2,12,16,18-tetrazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4(9),5,7,11,13,15,18-nonaen-10-ylidene]propanedinitrile is sourced from PubChem (CID 170541420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).