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

C46H27N3O — CID 171619977

IUPAC2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cccc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)c4c3n2)cc1
InChIInChI=1S/C46H27N3O/c1-4-14-28(15-5-1)43-45-44(48-46(47-43)29-16-6-2-7-17-29)41-34(23-13-25-38(41)50-45)35-26-27-37-42-39(35)32-21-11-10-20-31(32)33-22-12-24-36(40(33)42)49(37)30-18-8-3-9-19-30/h1-27H
InChIKeyKWTPJKCMBYRXTK-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.22
Rot. Bonds4

About 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

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 (PubChem CID 171619977) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID171619977
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name2,4-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
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4cccc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)c4c3n2)cc1
InChIInChI=1S/C46H27N3O/c1-4-14-28(15-5-1)43-45-44(48-46(47-43)29-16-6-2-7-17-29)41-34(23-13-25-38(41)50-45)35-26-27-37-42-39(35)32-21-11-10-20-31(32)33-22-12-24-36(40(33)42)49(37)30-18-8-3-9-19-30/h1-27H
InChIKeyKWTPJKCMBYRXTK-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 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 with MolForge

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Related Compounds

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-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-nonaene
CID 171619901
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
19-phenyl-4-[8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
CID 171620053
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
4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130333967
9-(3-carbazol-9-ylphenyl)-4-(4-isocyanophenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 155601196
2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 122634799
2-phenyl-9-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-9-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 159859091
ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
CID 171619944
2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399083
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
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)c3oc4cccc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)c4c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is KWTPJKCMBYRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-4-14-28(15-5-1)43-45-44(48-46(47-43)29-16-6-2-7-17-29)41-34(23-13-25-38(41)50-45)35-26-27-37-42-39(35)32-21-11-10-20-31(32)33-22-12-24-36(40(33)42)49(37)30-18-8-3-9-19-30/h1-27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171619977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).