N,N-diphenyl-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
C50H31N3S2 — CID 170183478
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-diphenyl-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)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H
InChIKeyIGXNBEGVSIJTPI-UHFFFAOYSA-N
MW737.95 g/mol
LogP14.60
Rot. Bonds6
About N,N-diphenyl-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,N-diphenyl-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 170183478) has the molecular formula C50H31N3S2 and a molecular weight of 737.95 g/mol. Its IUPAC name is N,N-diphenyl-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,N-diphenyl-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 | 170183478 |
| Molecular Formula | C50H31N3S2 |
| Molecular Weight | 737.95 g/mol |
| Exact Mass | 737.20 |
| IUPAC Name | N,N-diphenyl-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)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1 |
| InChI | InChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H |
| InChIKey | IGXNBEGVSIJTPI-UHFFFAOYSA-N |
| XLogP | 14.60 |
| TPSA | 29.02 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 737.95 |
| LogP ≤ 5 | 14.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of N,N-diphenyl-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,N-diphenyl-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 170183478) is N,N-diphenyl-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,N-diphenyl-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,N-diphenyl-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)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N,N-diphenyl-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 IGXNBEGVSIJTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H.
What are the key properties of N,N-diphenyl-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,N-diphenyl-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 737.95 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-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 170183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170183478 — identifiers, structure, computed properties (public domain)
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