3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile

C30H21F2N3S2 — CID 123942444

IUPAC3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile
SMILESCCn1c2cc(-c3ccc(C=C(C)C#N)cc3F)sc2c2sc(-c3ccc(C=C(C)C#N)cc3F)cc21
InChIInChI=1S/C30H21F2N3S2/c1-4-35-25-13-27(21-7-5-19(11-23(21)31)9-17(2)15-33)36-29(25)30-26(35)14-28(37-30)22-8-6-20(12-24(22)32)10-18(3)16-34/h5-14H,4H2,1-3H3
InChIKeyGSNIEXBNAQQNII-UHFFFAOYSA-N
MW525.65 g/mol
LogP9.40
Rot. Bonds5

About 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile

3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile (PubChem CID 123942444) has the molecular formula C30H21F2N3S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile
PubChem CID123942444
Molecular FormulaC30H21F2N3S2
Molecular Weight525.65 g/mol
Exact Mass525.11
IUPAC Name3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile
SMILESCCn1c2cc(-c3ccc(C=C(C)C#N)cc3F)sc2c2sc(-c3ccc(C=C(C)C#N)cc3F)cc21
InChIInChI=1S/C30H21F2N3S2/c1-4-35-25-13-27(21-7-5-19(11-23(21)31)9-17(2)15-33)36-29(25)30-26(35)14-28(37-30)22-8-6-20(12-24(22)32)10-18(3)16-34/h5-14H,4H2,1-3H3
InChIKeyGSNIEXBNAQQNII-UHFFFAOYSA-N
XLogP9.40
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile?
The IUPAC name of 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile (CID 123942444) is 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile is CCn1c2cc(-c3ccc(C=C(C)C#N)cc3F)sc2c2sc(-c3ccc(C=C(C)C#N)cc3F)cc21.
What is the InChIKey of 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile?
The InChIKey is GSNIEXBNAQQNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N3S2/c1-4-35-25-13-27(21-7-5-19(11-23(21)31)9-17(2)15-33)36-29(25)30-26(35)14-28(37-30)22-8-6-20(12-24(22)32)10-18(3)16-34/h5-14H,4H2,1-3H3.
What are the key properties of 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile?
3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile has a molecular weight of 525.65 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-[4-(2-cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 123942444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).