14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C44H22N10O4 — CID 58084848

IUPAC14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21
InChIInChI=1S/C44H22N10O4/c1-45-31-23-29-30(24-32(31)46-2)34-36(50-40-38(48-34)52-42(56-26-17-9-4-10-18-26)44(54-40)58-28-21-13-6-14-22-28)35-33(29)47-37-39(49-35)53-43(57-27-19-11-5-12-20-27)41(51-37)55-25-15-7-3-8-16-25/h3-24H
InChIKeyNCESDHSEUCXSIQ-UHFFFAOYSA-N
MW754.73 g/mol
LogP10.88
Rot. Bonds8

About 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 58084848) has the molecular formula C44H22N10O4 and a molecular weight of 754.73 g/mol. Its IUPAC name is 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID58084848
Molecular FormulaC44H22N10O4
Molecular Weight754.73 g/mol
Exact Mass754.18
IUPAC Name14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21
InChIInChI=1S/C44H22N10O4/c1-45-31-23-29-30(24-32(31)46-2)34-36(50-40-38(48-34)52-42(56-26-17-9-4-10-18-26)44(54-40)58-28-21-13-6-14-22-28)35-33(29)47-37-39(49-35)53-43(57-27-19-11-5-12-20-27)41(51-37)55-25-15-7-3-8-16-25/h3-24H
InChIKeyNCESDHSEUCXSIQ-UHFFFAOYSA-N
XLogP10.88
TPSA148.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 58084848) is 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc1c1nc3nc(Oc4ccccc4)c(Oc4ccccc4)nc3nc21.
What is the InChIKey of 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is NCESDHSEUCXSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N10O4/c1-45-31-23-29-30(24-32(31)46-2)34-36(50-40-38(48-34)52-42(56-26-17-9-4-10-18-26)44(54-40)58-28-21-13-6-14-22-28)35-33(29)47-37-39(49-35)53-43(57-27-19-11-5-12-20-27)41(51-37)55-25-15-7-3-8-16-25/h3-24H.
What are the key properties of 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 754.73 g/mol, XLogP of 10.88, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-diisocyano-6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 58084848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).