6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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

C53H31N3OS — CID 163649427

IUPAC6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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(-c2cc(-c3cccc(-c4ccc5c(c4)sc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-3-13-32(14-4-1)45-31-46(56-53(55-45)43-22-12-21-39-37-19-8-10-24-47(37)57-51(39)43)36-18-11-17-34(29-36)35-25-26-38-40-27-28-42-49(52(40)58-48(38)30-35)41-20-7-9-23-44(41)54-50(42)33-15-5-2-6-16-33/h1-31H
InChIKeyIKZLFBLKLGUSTB-UHFFFAOYSA-N
MW757.92 g/mol
LogP14.78
Rot. Bonds5

About 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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

6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 163649427) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 Name6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 CID163649427
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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(-c2cc(-c3cccc(-c4ccc5c(c4)sc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-3-13-32(14-4-1)45-31-46(56-53(55-45)43-22-12-21-39-37-19-8-10-24-47(37)57-51(39)43)36-18-11-17-34(29-36)35-25-26-38-40-27-28-42-49(52(40)58-48(38)30-35)41-20-7-9-23-44(41)54-50(42)33-15-5-2-6-16-33/h1-31H
InChIKeyIKZLFBLKLGUSTB-UHFFFAOYSA-N
XLogP14.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 514.78
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 163649427) is 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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(-c2cc(-c3cccc(-c4ccc5c(c4)sc4c5ccc5c(-c6ccccc6)nc6ccccc6c54)c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 IKZLFBLKLGUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-3-13-32(14-4-1)45-31-46(56-53(55-45)43-22-12-21-39-37-19-8-10-24-47(37)57-51(39)43)36-18-11-17-34(29-36)35-25-26-38-40-27-28-42-49(52(40)58-48(38)30-35)41-20-7-9-23-44(41)54-50(42)33-15-5-2-6-16-33/h1-31H.
What are the key properties of 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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?
6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-3-thia-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 163649427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).