4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
C150H95N9S3 — CID 158095257
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)c5)c4)cccc2n3-c2ccccc2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5cc(-c7ccccc7)ccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/2C52H33N3S.C46H29N3S/c1-4-15-34(16-5-1)36-19-12-22-40(31-36)52-53-49(51-50(54-52)43-25-10-11-28-47(43)56-51)39-21-13-20-38(32-39)42-26-14-27-46-48(42)44-33-37(35-17-6-2-7-18-35)29-30-45(44)55(46)41-23-8-3-9-24-41;1-4-15-34(16-5-1)38-29-30-45-44(33-38)48-42(26-14-27-46(48)55(45)41-23-8-3-9-24-41)39-21-12-19-36(31-39)37-20-13-22-40(32-37)49-51-50(43-25-10-11-28-47(43)56-51)54-52(53-49)35-17-6-2-7-18-35;1-3-14-30(15-4-1)31-16-11-19-34(28-31)46-47-43(45-44(48-46)38-23-8-10-27-41(38)50-45)33-18-12-17-32(29-33)36-24-13-26-40-42(36)37-22-7-9-25-39(37)49(40)35-20-5-2-6-21-35/h2*1-33H;1-29H
InChIKeyFOOWZTSNAHKGHD-UHFFFAOYSA-N
MW2119.67 g/mol
LogP41.16
Rot. Bonds17
About 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158095257) has the molecular formula C150H95N9S3 and a molecular weight of 2119.67 g/mol. Its IUPAC name is 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine |
|---|---|
| PubChem CID | 158095257 |
| Molecular Formula | C150H95N9S3 |
| Molecular Weight | 2119.67 g/mol |
| Exact Mass | 2117.69 |
| IUPAC Name | 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine |
| SMILES | c1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)c5)c4)cccc2n3-c2ccccc2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5cc(-c7ccccc7)ccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1 |
| InChI | InChI=1S/2C52H33N3S.C46H29N3S/c1-4-15-34(16-5-1)36-19-12-22-40(31-36)52-53-49(51-50(54-52)43-25-10-11-28-47(43)56-51)39-21-13-20-38(32-39)42-26-14-27-46-48(42)44-33-37(35-17-6-2-7-18-35)29-30-45(44)55(46)41-23-8-3-9-24-41;1-4-15-34(16-5-1)38-29-30-45-44(33-38)48-42(26-14-27-46(48)55(45)41-23-8-3-9-24-41)39-21-12-19-36(31-39)37-20-13-22-40(32-37)49-51-50(43-25-10-11-28-47(43)56-51)54-52(53-49)35-17-6-2-7-18-35;1-3-14-30(15-4-1)31-16-11-19-34(28-31)46-47-43(45-44(48-46)38-23-8-10-27-41(38)50-45)33-18-12-17-32(29-33)36-24-13-26-40-42(36)37-22-7-9-25-39(37)49(40)35-20-5-2-6-21-35/h2*1-33H;1-29H |
| InChIKey | FOOWZTSNAHKGHD-UHFFFAOYSA-N |
| XLogP | 41.16 |
| TPSA | 92.13 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2119.67 |
| LogP ≤ 5 | 41.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 158095257) is 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)c5)c4)cccc2n3-c2ccccc2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5cc(-c7ccccc7)ccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FOOWZTSNAHKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H33N3S.C46H29N3S/c1-4-15-34(16-5-1)36-19-12-22-40(31-36)52-53-49(51-50(54-52)43-25-10-11-28-47(43)56-51)39-21-13-20-38(32-39)42-26-14-27-46-48(42)44-33-37(35-17-6-2-7-18-35)29-30-45(44)55(46)41-23-8-3-9-24-41;1-4-15-34(16-5-1)38-29-30-45-44(33-38)48-42(26-14-27-46(48)55(45)41-23-8-3-9-24-41)39-21-12-19-36(31-39)37-20-13-22-40(32-37)49-51-50(43-25-10-11-28-47(43)56-51)54-52(53-49)35-17-6-2-7-18-35;1-3-14-30(15-4-1)31-16-11-19-34(28-31)46-47-43(45-44(48-46)38-23-8-10-27-41(38)50-45)33-18-12-17-32(29-33)36-24-13-26-40-42(36)37-22-7-9-25-39(37)49(40)35-20-5-2-6-21-35/h2*1-33H;1-29H.
What are the key properties of 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2119.67 g/mol, XLogP of 41.16, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158095257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158095257 — identifiers, structure, computed properties (public domain)
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