15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

C18H4F2N6 — CID 58084894

IUPAC15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2c(F)ccc-3c12
InChIInChI=1S/C18H4F2N6/c1-21-15-16(22-2)26-18-17(25-15)23-13-7-3-5-9(19)12-10(20)6-4-8(11(7)12)14(13)24-18/h3-6H
InChIKeyYAKFMPSUVPCKQO-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.60
Rot. Bonds

About 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene (PubChem CID 58084894) has the molecular formula C18H4F2N6 and a molecular weight of 342.27 g/mol. Its IUPAC name is 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene.

Molecular Properties

Compound Name15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
PubChem CID58084894
Molecular FormulaC18H4F2N6
Molecular Weight342.27 g/mol
Exact Mass342.05
IUPAC Name15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2c(F)ccc-3c12
InChIInChI=1S/C18H4F2N6/c1-21-15-16(22-2)26-18-17(25-15)23-13-7-3-5-9(19)12-10(20)6-4-8(11(7)12)14(13)24-18/h3-6H
InChIKeyYAKFMPSUVPCKQO-UHFFFAOYSA-N
XLogP4.60
TPSA60.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The IUPAC name of 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene (CID 58084894) is 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene.
What is the SMILES notation for 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The canonical SMILES for 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2c(F)ccc-3c12.
What is the InChIKey of 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The InChIKey is YAKFMPSUVPCKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4F2N6/c1-21-15-16(22-2)26-18-17(25-15)23-13-7-3-5-9(19)12-10(20)6-4-8(11(7)12)14(13)24-18/h3-6H.
What are the key properties of 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene has a molecular weight of 342.27 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-difluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene is sourced from PubChem (CID 58084894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).