6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione

C26H12F2N2S4 — CID 171592244

IUPAC6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione
SMILESFc1cccc(N2C(=S)c3ccc4c5c(ccc(c35)C2=S)C(=S)N(c2cccc(F)c2)C4=S)c1
InChIInChI=1S/C26H12F2N2S4/c27-13-3-1-5-15(11-13)29-23(31)17-7-9-19-22-20(10-8-18(21(17)22)24(29)32)26(34)30(25(19)33)16-6-2-4-14(28)12-16/h1-12H
InChIKeyZDQCCVFFUHFBSD-UHFFFAOYSA-N
MW518.66 g/mol
LogP6.86
Rot. Bonds2

About 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione

6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione (PubChem CID 171592244) has the molecular formula C26H12F2N2S4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione.

Molecular Properties

Compound Name6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione
PubChem CID171592244
Molecular FormulaC26H12F2N2S4
Molecular Weight518.66 g/mol
Exact Mass517.99
IUPAC Name6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione
SMILESFc1cccc(N2C(=S)c3ccc4c5c(ccc(c35)C2=S)C(=S)N(c2cccc(F)c2)C4=S)c1
InChIInChI=1S/C26H12F2N2S4/c27-13-3-1-5-15(11-13)29-23(31)17-7-9-19-22-20(10-8-18(21(17)22)24(29)32)26(34)30(25(19)33)16-6-2-4-14(28)12-16/h1-12H
InChIKeyZDQCCVFFUHFBSD-UHFFFAOYSA-N
XLogP6.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione?
The IUPAC name of 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione (CID 171592244) is 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione.
What is the SMILES notation for 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione?
The canonical SMILES for 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione is Fc1cccc(N2C(=S)c3ccc4c5c(ccc(c35)C2=S)C(=S)N(c2cccc(F)c2)C4=S)c1.
What is the InChIKey of 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione?
The InChIKey is ZDQCCVFFUHFBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F2N2S4/c27-13-3-1-5-15(11-13)29-23(31)17-7-9-19-22-20(10-8-18(21(17)22)24(29)32)26(34)30(25(19)33)16-6-2-4-14(28)12-16/h1-12H.
What are the key properties of 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione?
6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione has a molecular weight of 518.66 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(3-fluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrathione is sourced from PubChem (CID 171592244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).