4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

C140H86N10S3 — CID 158890756

IUPAC4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/2C47H29N3S.C46H28N4S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-30(14-4-1)42-29-43(31-15-5-2-6-16-31)50-47(49-42)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-29(14-4-1)44-48-45(30-15-5-2-6-16-30)50-46(49-44)40-28-32(34-25-26-47-42-38-21-11-12-22-41(38)51-43(34)42)23-24-37(40)39-27-31-17-7-8-18-33(31)35-19-9-10-20-36(35)39/h2*1-29H;1-28H
InChIKeyJEEWGQBMFRKMKU-UHFFFAOYSA-N
MW2004.50 g/mol
LogP38.04
Rot. Bonds15

About 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 158890756) has the molecular formula C140H86N10S3 and a molecular weight of 2004.50 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID158890756
Molecular FormulaC140H86N10S3
Molecular Weight2004.50 g/mol
Exact Mass2002.62
IUPAC Name4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/2C47H29N3S.C46H28N4S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-30(14-4-1)42-29-43(31-15-5-2-6-16-31)50-47(49-42)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-29(14-4-1)44-48-45(30-15-5-2-6-16-30)50-46(49-44)40-28-32(34-25-26-47-42-38-21-11-12-22-41(38)51-43(34)42)23-24-37(40)39-27-31-17-7-8-18-33(31)35-19-9-10-20-36(35)39/h2*1-29H;1-28H
InChIKeyJEEWGQBMFRKMKU-UHFFFAOYSA-N
XLogP38.04
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.50
LogP ≤ 538.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine with MolForge

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Related Compounds

4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 134316406
4-[3-(4,6-diphenylpyrimidin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(2,6-diphenylpyrimidin-4-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 158464421
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 142298068
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135
4-dibenzothiophen-2-yl-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[2,5-di(dibenzothiophen-2-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine;4-[2,5-di(dibenzothiophen-4-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine;4-[2,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine;4-[2,5-di(dibenzothiophen-4-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 157427530
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 159090791
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
4-[4-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-yl]-2,6-diphenylpyrimidine
CID 142491221
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609945

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (CID 158890756) is 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2cc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)ccc3-c3cc4ccccc4c4ccccc34)n2)cc1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is JEEWGQBMFRKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H29N3S.C46H28N4S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-30(14-4-1)42-29-43(31-15-5-2-6-16-31)50-47(49-42)41-28-33(35-25-26-48-45-39-21-11-12-22-44(39)51-46(35)45)23-24-38(41)40-27-32-17-7-8-18-34(32)36-19-9-10-20-37(36)40;1-3-13-29(14-4-1)44-48-45(30-15-5-2-6-16-30)50-46(49-44)40-28-32(34-25-26-47-42-38-21-11-12-22-41(38)51-43(34)42)23-24-37(40)39-27-31-17-7-8-18-33(31)35-19-9-10-20-36(35)39/h2*1-29H;1-28H.
What are the key properties of 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 2004.50 g/mol, XLogP of 38.04, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 158890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).