22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

C48H33N3S — CID 153171227

IUPAC22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(N4c5c(-c6ccccc6)cccc5C5c6ccccc6Sc6ccccc6C54)c3)n2)cc1
InChIInChI=1S/C48H33N3S/c1-4-16-32(17-5-1)37-26-15-27-40-45-38-24-10-12-28-43(38)52-44-29-13-11-25-39(44)47(45)51(46(37)40)36-23-14-22-35(30-36)48-49-41(33-18-6-2-7-19-33)31-42(50-48)34-20-8-3-9-21-34/h1-31,45,47H
InChIKeyWEGKNUJENSGTJD-UHFFFAOYSA-N
MW683.88 g/mol
LogP12.63
Rot. Bonds5

About 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (PubChem CID 153171227) has the molecular formula C48H33N3S and a molecular weight of 683.88 g/mol. Its IUPAC name is 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.

Molecular Properties

Compound Name22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
PubChem CID153171227
Molecular FormulaC48H33N3S
Molecular Weight683.88 g/mol
Exact Mass683.24
IUPAC Name22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(N4c5c(-c6ccccc6)cccc5C5c6ccccc6Sc6ccccc6C54)c3)n2)cc1
InChIInChI=1S/C48H33N3S/c1-4-16-32(17-5-1)37-26-15-27-40-45-38-24-10-12-28-43(38)52-44-29-13-11-25-39(44)47(45)51(46(37)40)36-23-14-22-35(30-36)48-49-41(33-18-6-2-7-19-33)31-42(50-48)34-20-8-3-9-21-34/h1-31,45,47H
InChIKeyWEGKNUJENSGTJD-UHFFFAOYSA-N
XLogP12.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene with MolForge

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Related Compounds

22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 171739955
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
22-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 164962950
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2,4-diphenyl-6-[3-[3-[6-phenyl-2-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613809
18-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,19,21,23-decaene
CID 144757649
2-phenyl-4-(2-phenylphenyl)-6-[4-[11-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]pyrimidine
CID 165151570
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174259355
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 118181289
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876

Frequently Asked Questions

What is the IUPAC name of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The IUPAC name of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (CID 153171227) is 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.
What is the SMILES notation for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The canonical SMILES for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(N4c5c(-c6ccccc6)cccc5C5c6ccccc6Sc6ccccc6C54)c3)n2)cc1.
What is the InChIKey of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The InChIKey is WEGKNUJENSGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3S/c1-4-16-32(17-5-1)37-26-15-27-40-45-38-24-10-12-28-43(38)52-44-29-13-11-25-39(44)47(45)51(46(37)40)36-23-14-22-35(30-36)48-49-41(33-18-6-2-7-19-33)31-42(50-48)34-20-8-3-9-21-34/h1-31,45,47H.
What are the key properties of 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene has a molecular weight of 683.88 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-20-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 153171227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).