18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene

C27H9F3N8 — CID 58084837

IUPAC18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c2nccnc2cc2c(-c4ccc(C(F)(F)F)cc4)ccc-3c12
InChIInChI=1S/C27H9F3N8/c1-31-23-24(32-2)38-26-25(37-23)35-20-15-8-7-14(12-3-5-13(6-4-12)27(28,29)30)16-11-17-21(34-10-9-33-17)19(18(15)16)22(20)36-26/h3-11H
InChIKeyOPCCGDRXWPXUCD-UHFFFAOYSA-N
MW502.42 g/mol
LogP6.95
Rot. Bonds1

About 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene

18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene (PubChem CID 58084837) has the molecular formula C27H9F3N8 and a molecular weight of 502.42 g/mol. Its IUPAC name is 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene.

Molecular Properties

Compound Name18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene
PubChem CID58084837
Molecular FormulaC27H9F3N8
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c2nccnc2cc2c(-c4ccc(C(F)(F)F)cc4)ccc-3c12
InChIInChI=1S/C27H9F3N8/c1-31-23-24(32-2)38-26-25(37-23)35-20-15-8-7-14(12-3-5-13(6-4-12)27(28,29)30)16-11-17-21(34-10-9-33-17)19(18(15)16)22(20)36-26/h3-11H
InChIKeyOPCCGDRXWPXUCD-UHFFFAOYSA-N
XLogP6.95
TPSA86.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene?
The IUPAC name of 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene (CID 58084837) is 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene.
What is the SMILES notation for 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene?
The canonical SMILES for 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c2nccnc2cc2c(-c4ccc(C(F)(F)F)cc4)ccc-3c12.
What is the InChIKey of 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene?
The InChIKey is OPCCGDRXWPXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H9F3N8/c1-31-23-24(32-2)38-26-25(37-23)35-20-15-8-7-14(12-3-5-13(6-4-12)27(28,29)30)16-11-17-21(34-10-9-33-17)19(18(15)16)22(20)36-26/h3-11H.
What are the key properties of 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene?
18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene has a molecular weight of 502.42 g/mol, XLogP of 6.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-diisocyano-10-[4-(trifluoromethyl)phenyl]-3,6,15,17,20,22-hexazahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaene is sourced from PubChem (CID 58084837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).