20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

C54H31N3OS — CID 122593547

IUPAC20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C54H31N3OS/c1-2-14-33(15-3-1)44-31-45(36-26-25-32-13-4-5-16-34(32)29-36)56-54(55-44)57-46-28-27-35(37-21-12-22-41-38-17-8-10-23-47(38)58-52(37)41)30-43(46)49-39-18-6-7-19-40(39)50-42-20-9-11-24-48(42)59-53(50)51(49)57/h1-31H
InChIKeyWDYQYECFOKARBL-UHFFFAOYSA-N
MW769.93 g/mol
LogP15.15
Rot. Bonds4

About 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (PubChem CID 122593547) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
PubChem CID122593547
Molecular FormulaC54H31N3OS
Molecular Weight769.93 g/mol
Exact Mass769.22
IUPAC Name20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C54H31N3OS/c1-2-14-33(15-3-1)44-31-45(36-26-25-32-13-4-5-16-34(32)29-36)56-54(55-44)57-46-28-27-35(37-21-12-22-41-38-17-8-10-23-47(38)58-52(37)41)30-43(46)49-39-18-6-7-19-40(39)50-42-20-9-11-24-48(42)59-53(50)51(49)57/h1-31H
InChIKeyWDYQYECFOKARBL-UHFFFAOYSA-N
XLogP15.15
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (CID 122593547) is 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The InChIKey is WDYQYECFOKARBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c1-2-14-33(15-3-1)44-31-45(36-26-25-32-13-4-5-16-34(32)29-36)56-54(55-44)57-46-28-27-35(37-21-12-22-41-38-17-8-10-23-47(38)58-52(37)41)30-43(46)49-39-18-6-7-19-40(39)50-42-20-9-11-24-48(42)59-53(50)51(49)57/h1-31H.
What are the key properties of 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene has a molecular weight of 769.93 g/mol, XLogP of 15.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzofuran-4-yl-24-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 122593547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).