(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile

C31H26F2N2S2 — CID 70652617

IUPAC(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C)C)cc3F)sc2c2sc(-c3ccc(/C=C(/C)C#N)cc3F)cc21
InChIInChI=1S/C31H26F2N2S2/c1-5-10-35-26-15-28(22-8-6-20(11-18(2)3)13-24(22)32)36-30(26)31-27(35)16-29(37-31)23-9-7-21(14-25(23)33)12-19(4)17-34/h6-9,11-16H,5,10H2,1-4H3/b19-12-
InChIKeyZTCQUGMQEMEHJL-UNOMPAQXSA-N
MW528.69 g/mol
LogP10.29
Rot. Bonds6

About (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile

(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile (PubChem CID 70652617) has the molecular formula C31H26F2N2S2 and a molecular weight of 528.69 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
PubChem CID70652617
Molecular FormulaC31H26F2N2S2
Molecular Weight528.69 g/mol
Exact Mass528.15
IUPAC Name(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C)C)cc3F)sc2c2sc(-c3ccc(/C=C(/C)C#N)cc3F)cc21
InChIInChI=1S/C31H26F2N2S2/c1-5-10-35-26-15-28(22-8-6-20(11-18(2)3)13-24(22)32)36-30(26)31-27(35)16-29(37-31)23-9-7-21(14-25(23)33)12-19(4)17-34/h6-9,11-16H,5,10H2,1-4H3/b19-12-
InChIKeyZTCQUGMQEMEHJL-UNOMPAQXSA-N
XLogP10.29
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile (CID 70652617) is (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile is CCCn1c2cc(-c3ccc(C=C(C)C)cc3F)sc2c2sc(-c3ccc(/C=C(/C)C#N)cc3F)cc21.
What is the InChIKey of (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile?
The InChIKey is ZTCQUGMQEMEHJL-UNOMPAQXSA-N. The full InChI is InChI=1S/C31H26F2N2S2/c1-5-10-35-26-15-28(22-8-6-20(11-18(2)3)13-24(22)32)36-30(26)31-27(35)16-29(37-31)23-9-7-21(14-25(23)33)12-19(4)17-34/h6-9,11-16H,5,10H2,1-4H3/b19-12-.
What are the key properties of (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile?
(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile has a molecular weight of 528.69 g/mol, XLogP of 10.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 70652617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).