5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C53H31N3O2 — CID 166009962

IUPAC5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C53H31N3O2/c1-3-12-34(13-4-1)50-43-29-28-41-40-19-11-18-37(51(40)58-52(41)49(43)42-17-7-9-20-44(42)54-50)32-22-24-33(25-23-32)45-31-46(56-53(55-45)35-14-5-2-6-15-35)36-26-27-39-38-16-8-10-21-47(38)57-48(39)30-36/h1-31H
InChIKeyAHJHVEWUNRFHFQ-UHFFFAOYSA-N
MW741.85 g/mol
LogP14.31
Rot. Bonds5

About 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009962) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009962
Molecular FormulaC53H31N3O2
Molecular Weight741.85 g/mol
Exact Mass741.24
IUPAC Name5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C53H31N3O2/c1-3-12-34(13-4-1)50-43-29-28-41-40-19-11-18-37(51(40)58-52(41)49(43)42-17-7-9-20-44(42)54-50)32-22-24-33(25-23-32)45-31-46(56-53(55-45)35-14-5-2-6-15-35)36-26-27-39-38-16-8-10-21-47(38)57-48(39)30-36/h1-31H
InChIKeyAHJHVEWUNRFHFQ-UHFFFAOYSA-N
XLogP14.31
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123550
14-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009938
5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009954
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123553
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
14-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124581
2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613592
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158159286
2-[4-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 147158397
14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123288
6-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163447676

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009962) is 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is AHJHVEWUNRFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2/c1-3-12-34(13-4-1)50-43-29-28-41-40-19-11-18-37(51(40)58-52(41)49(43)42-17-7-9-20-44(42)54-50)32-22-24-33(25-23-32)45-31-46(56-53(55-45)35-14-5-2-6-15-35)36-26-27-39-38-16-8-10-21-47(38)57-48(39)30-36/h1-31H.
What are the key properties of 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 741.85 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).