21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
C53H31N5S2 — CID 176627942
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)n3)cc2)cc1
InChIInChI=1S/C53H31N5S2/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50-54-51(35-29-30-45-40(31-35)36-15-6-10-22-44(36)59-45)56-52(55-50)38-17-5-8-20-42(38)57-41-19-7-4-16-37(41)48-39-18-12-24-47-49(39)58(53(48)57)43-21-9-11-23-46(43)60-47/h1-31H
InChIKeyFQOPNQKUODQFBQ-UHFFFAOYSA-N
MW802.00 g/mol
LogP14.41
Rot. Bonds5
About 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627942) has the molecular formula C53H31N5S2 and a molecular weight of 802.00 g/mol. Its IUPAC name is 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.
Molecular Properties
| Compound Name | 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene |
|---|---|
| PubChem CID | 176627942 |
| Molecular Formula | C53H31N5S2 |
| Molecular Weight | 802.00 g/mol |
| Exact Mass | 801.20 |
| IUPAC Name | 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene |
| SMILES | c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)n3)cc2)cc1 |
| InChI | InChI=1S/C53H31N5S2/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50-54-51(35-29-30-45-40(31-35)36-15-6-10-22-44(36)59-45)56-52(55-50)38-17-5-8-20-42(38)57-41-19-7-4-16-37(41)48-39-18-12-24-47-49(39)58(53(48)57)43-21-9-11-23-46(43)60-47/h1-31H |
| InChIKey | FQOPNQKUODQFBQ-UHFFFAOYSA-N |
| XLogP | 14.41 |
| TPSA | 48.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 802.00 |
| LogP ≤ 5 | 14.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627942) is 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)n3)cc2)cc1.
What is the InChIKey of 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is FQOPNQKUODQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S2/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50-54-51(35-29-30-45-40(31-35)36-15-6-10-22-44(36)59-45)56-52(55-50)38-17-5-8-20-42(38)57-41-19-7-4-16-37(41)48-39-18-12-24-47-49(39)58(53(48)57)43-21-9-11-23-46(43)60-47/h1-31H.
What are the key properties of 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 802.00 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176627942 — identifiers, structure, computed properties (public domain)
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