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

C46H27N3O — CID 172624905

IUPAC7-[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
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc(-n6c7cccc8c9ccccc9c9cccc6c9c87)cc5)ccc4c3n2)cc1
InChIInChI=1S/C46H27N3O/c1-3-11-29(12-4-1)43-45-44(48-46(47-43)30-13-5-2-6-14-30)37-26-23-31(27-40(37)50-45)28-21-24-32(25-22-28)49-38-19-9-17-35-33-15-7-8-16-34(33)36-18-10-20-39(49)42(36)41(35)38/h1-27H
InChIKeyRGVYOXPCLSEOLT-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.22
Rot. Bonds4

About 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

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 (PubChem CID 172624905) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID172624905
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name7-[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
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc(-n6c7cccc8c9ccccc9c9cccc6c9c87)cc5)ccc4c3n2)cc1
InChIInChI=1S/C46H27N3O/c1-3-11-29(12-4-1)43-45-44(48-46(47-43)30-13-5-2-6-14-30)37-26-23-31(27-40(37)50-45)28-21-24-32(25-22-28)49-38-19-9-17-35-33-15-7-8-16-34(33)36-18-10-20-39(49)42(36)41(35)38/h1-27H
InChIKeyRGVYOXPCLSEOLT-UHFFFAOYSA-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 ≤ 500637.74
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 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 with MolForge

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Related Compounds

7-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142550907
2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397380
7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 171051353
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592812
4-[7-(3-carbazol-9-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
CID 142551151
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
2-[4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258721
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592787
2,4-diphenyl-9-(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)-[1]benzofuro[3,2-d]pyrimidine
CID 171619977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc(-n6c7cccc8c9ccccc9c9cccc6c9c87)cc5)ccc4c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is RGVYOXPCLSEOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-3-11-29(12-4-1)43-45-44(48-46(47-43)30-13-5-2-6-14-30)37-26-23-31(27-40(37)50-45)28-21-24-32(25-22-28)49-38-19-9-17-35-33-15-7-8-16-34(33)36-18-10-20-39(49)42(36)41(35)38/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 637.74 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 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 is sourced from PubChem (CID 172624905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).