24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C50H31N3S — CID 129223883

IUPAC24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5c5sc6ccccc6c5c3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H31N3S/c1-4-14-32(15-5-1)33-24-26-34(27-25-33)37-28-29-44-41(30-37)46-38-20-10-11-21-39(38)49-47(40-22-12-13-23-45(40)54-49)48(46)53(44)50-51-42(35-16-6-2-7-17-35)31-43(52-50)36-18-8-3-9-19-36/h1-31H
InChIKeyQRDTYGLQAMVTDG-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.76
Rot. Bonds5

About 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 129223883) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
PubChem CID129223883
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESc1ccc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5c5sc6ccccc6c5c3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H31N3S/c1-4-14-32(15-5-1)33-24-26-34(27-25-33)37-28-29-44-41(30-37)46-38-20-10-11-21-39(38)49-47(40-22-12-13-23-45(40)54-49)48(46)53(44)50-51-42(35-16-6-2-7-17-35)31-43(52-50)36-18-8-3-9-19-36/h1-31H
InChIKeyQRDTYGLQAMVTDG-UHFFFAOYSA-N
XLogP13.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 129223883) is 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is c1ccc(-c2ccc(-c3ccc4c(c3)c3c5ccccc5c5sc6ccccc6c5c3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is QRDTYGLQAMVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-4-14-32(15-5-1)33-24-26-34(27-25-33)37-28-29-44-41(30-37)46-38-20-10-11-21-39(38)49-47(40-22-12-13-23-45(40)54-49)48(46)53(44)50-51-42(35-16-6-2-7-17-35)31-43(52-50)36-18-8-3-9-19-36/h1-31H.
What are the key properties of 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 705.89 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4,6-diphenylpyrimidin-2-yl)-20-(4-phenylphenyl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 129223883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).