N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
C56H35N3S2 — CID 170183479
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H
InChIKeyHTOCIMHPTDGYQU-UHFFFAOYSA-N
MW814.05 g/mol
LogP16.27
Rot. Bonds7
About N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (PubChem CID 170183479) has the molecular formula C56H35N3S2 and a molecular weight of 814.05 g/mol. Its IUPAC name is N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.
Molecular Properties
| Compound Name | N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine |
|---|---|
| PubChem CID | 170183479 |
| Molecular Formula | C56H35N3S2 |
| Molecular Weight | 814.05 g/mol |
| Exact Mass | 813.23 |
| IUPAC Name | N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine |
| SMILES | c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1 |
| InChI | InChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H |
| InChIKey | HTOCIMHPTDGYQU-UHFFFAOYSA-N |
| XLogP | 16.27 |
| TPSA | 29.02 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 61 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 814.05 |
| LogP ≤ 5 | 16.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The IUPAC name of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (CID 170183479) is N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.
What is the SMILES notation for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The canonical SMILES for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7cccc(-c8ccccc8)c7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The InChIKey is HTOCIMHPTDGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S2/c1-4-15-36(16-5-1)38-19-12-21-40(33-38)53-55-54(46-25-10-11-28-49(46)61-55)58-56(57-53)41-29-31-50-47(35-41)44-26-14-27-45-48(30-32-51(60-50)52(44)45)59(42-22-8-3-9-23-42)43-24-13-20-39(34-43)37-17-6-2-7-18-37/h1-35H.
What are the key properties of N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine has a molecular weight of 814.05 g/mol, XLogP of 16.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is sourced from PubChem (CID 170183479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170183479 — identifiers, structure, computed properties (public domain)
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