11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C39H23N3OS — CID 170063670

IUPAC11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6oc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)30-23-31(41-39(40-30)27-13-5-2-6-14-27)25-19-21-26(22-20-25)35-38-34(29-16-8-10-18-33(29)44-38)37-36(42-35)28-15-7-9-17-32(28)43-37/h1-23H
InChIKeyVJYSMRUBABGEMS-UHFFFAOYSA-N
MW581.70 g/mol
LogP10.81
Rot. Bonds4

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 170063670) has the molecular formula C39H23N3OS and a molecular weight of 581.70 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
PubChem CID170063670
Molecular FormulaC39H23N3OS
Molecular Weight581.70 g/mol
Exact Mass581.16
IUPAC Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6oc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)30-23-31(41-39(40-30)27-13-5-2-6-14-27)25-19-21-26(22-20-25)35-38-34(29-16-8-10-18-33(29)44-38)37-36(42-35)28-15-7-9-17-32(28)43-37/h1-23H
InChIKeyVJYSMRUBABGEMS-UHFFFAOYSA-N
XLogP10.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159421645
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 158757952
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-3-thia-11-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 170063929
4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 148953478
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 162124424
6-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163841629
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547271
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159827583
2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 159145232
4-phenyl-2-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 157084439

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 170063670) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.
What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6oc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The InChIKey is VJYSMRUBABGEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)30-23-31(41-39(40-30)27-13-5-2-6-14-27)25-19-21-26(22-20-25)35-38-34(29-16-8-10-18-33(29)44-38)37-36(42-35)28-15-7-9-17-32(28)43-37/h1-23H.
What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene has a molecular weight of 581.70 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-20-oxa-9-thia-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 170063670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).