19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C41H25N3S — CID 164940105

IUPAC19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cc(-c3ccc4nc(-c5ccccc5)c5ccc6sc7ccccc7c6c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N3S/c1-4-12-26(13-5-1)34-25-35(44-41(43-34)28-16-8-3-9-17-28)29-20-22-33-32(24-29)38-31(40(42-33)27-14-6-2-7-15-27)21-23-37-39(38)30-18-10-11-19-36(30)45-37/h1-25H
InChIKeyWGUOLOHSFOCHMT-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

About 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 164940105) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
PubChem CID164940105
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2cc(-c3ccc4nc(-c5ccccc5)c5ccc6sc7ccccc7c6c5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H25N3S/c1-4-12-26(13-5-1)34-25-35(44-41(43-34)28-16-8-3-9-17-28)29-20-22-33-32(24-29)38-31(40(42-33)27-14-6-2-7-15-27)21-23-37-39(38)30-18-10-11-19-36(30)45-37/h1-25H
InChIKeyWGUOLOHSFOCHMT-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940091
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 149499193
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-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 129123355
5-[4-(6-dibenzothiophen-1-yl-2-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 166009783
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline
CID 164987004

Frequently Asked Questions

What is the IUPAC name of 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The IUPAC name of 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 164940105) is 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2cc(-c3ccc4nc(-c5ccccc5)c5ccc6sc7ccccc7c6c5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The InChIKey is WGUOLOHSFOCHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-4-12-26(13-5-1)34-25-35(44-41(43-34)28-16-8-3-9-17-28)29-20-22-33-32(24-29)38-31(40(42-33)27-14-6-2-7-15-27)21-23-37-39(38)30-18-10-11-19-36(30)45-37/h1-25H.
What are the key properties of 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,6-diphenylpyrimidin-4-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 164940105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).