9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene

C29H15F2NS2 — CID 138964147

IUPAC9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene
SMILESFc1ccccc1-c1cc2cc3cc(-c4ccccc4F)c4sccc4c3nc2c2ccsc12
InChIInChI=1S/C29H15F2NS2/c30-24-7-3-1-5-18(24)22-14-16-13-17-15-23(19-6-2-4-8-25(19)31)29-21(10-12-34-29)27(17)32-26(16)20-9-11-33-28(20)22/h1-15H
InChIKeyAAJZSLGAXLHMRE-UHFFFAOYSA-N
MW479.58 g/mol
LogP9.43
Rot. Bonds2

About 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene

9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene (PubChem CID 138964147) has the molecular formula C29H15F2NS2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene.

Molecular Properties

Compound Name9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene
PubChem CID138964147
Molecular FormulaC29H15F2NS2
Molecular Weight479.58 g/mol
Exact Mass479.06
IUPAC Name9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene
SMILESFc1ccccc1-c1cc2cc3cc(-c4ccccc4F)c4sccc4c3nc2c2ccsc12
InChIInChI=1S/C29H15F2NS2/c30-24-7-3-1-5-18(24)22-14-16-13-17-15-23(19-6-2-4-8-25(19)31)29-21(10-12-34-29)27(17)32-26(16)20-9-11-33-28(20)22/h1-15H
InChIKeyAAJZSLGAXLHMRE-UHFFFAOYSA-N
XLogP9.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene?
The IUPAC name of 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene (CID 138964147) is 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene.
What is the SMILES notation for 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene?
The canonical SMILES for 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene is Fc1ccccc1-c1cc2cc3cc(-c4ccccc4F)c4sccc4c3nc2c2ccsc12.
What is the InChIKey of 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene?
The InChIKey is AAJZSLGAXLHMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F2NS2/c30-24-7-3-1-5-18(24)22-14-16-13-17-15-23(19-6-2-4-8-25(19)31)29-21(10-12-34-29)27(17)32-26(16)20-9-11-33-28(20)22/h1-15H.
What are the key properties of 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene?
9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene has a molecular weight of 479.58 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-bis(2-fluorophenyl)-7,17-dithia-2-azapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1,3,5,8,10,12,14,16(20),18-nonaene is sourced from PubChem (CID 138964147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).