2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine

C46H27N3O — CID 176876392

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4c(-c5ccc6c(c5)c5cccc7c5c5c6cccc5n7-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc4c3n2)c([2H])c1[2H]
InChIInChI=1S/C46H27N3O/c1-4-13-28(14-5-1)42-45-43(48-46(47-42)29-15-6-2-7-16-29)36-22-10-19-32(44(36)50-45)30-25-26-33-34-20-11-23-38-40(34)41-35(37(33)27-30)21-12-24-39(41)49(38)31-17-8-3-9-18-31/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,13D,14D,15D,16D,17D,18D
InChIKeyDXJUWLDDSZPPET-XNUSGRSZSA-N
MW652.83 g/mol
LogP12.22
Rot. Bonds4

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176876392) has the molecular formula C46H27N3O and a molecular weight of 652.83 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID176876392
Molecular FormulaC46H27N3O
Molecular Weight652.83 g/mol
Exact Mass652.31
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4c(-c5ccc6c(c5)c5cccc7c5c5c6cccc5n7-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc4c3n2)c([2H])c1[2H]
InChIInChI=1S/C46H27N3O/c1-4-13-28(14-5-1)42-45-43(48-46(47-42)29-15-6-2-7-16-29)36-22-10-19-32(44(36)50-45)30-25-26-33-34-20-11-23-38-40(34)41-35(37(33)27-30)21-12-24-39(41)49(38)31-17-8-3-9-18-31/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,13D,14D,15D,16D,17D,18D
InChIKeyDXJUWLDDSZPPET-XNUSGRSZSA-N
XLogP12.22
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

6-[2,3,7,8,9,10,13,14,15-nonadeuterio-19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl]-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176876386
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole
CID 162780704
8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 176876388
3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770097
2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397354
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole
CID 162780378
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
2-phenyl-6-[3-(9-phenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606257
2,4-diphenyl-6-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 146606209
3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770588
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 162780284
7-[4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 172624905

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 176876392) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4c(-c5ccc6c(c5)c5cccc7c5c5c6cccc5n7-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cccc4c3n2)c([2H])c1[2H].
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is DXJUWLDDSZPPET-XNUSGRSZSA-N. The full InChI is InChI=1S/C46H27N3O/c1-4-13-28(14-5-1)42-45-43(48-46(47-42)29-15-6-2-7-16-29)36-22-10-19-32(44(36)50-45)30-25-26-33-34-20-11-23-38-40(34)41-35(37(33)27-30)21-12-24-39(41)49(38)31-17-8-3-9-18-31/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,13D,14D,15D,16D,17D,18D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 652.83 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[19-(2,3,4,5,6-pentadeuteriophenyl)-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176876392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).