N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
C55H35NOS — CID 164972725
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4oc5ccccc5c43)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H35NOS/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)46-26-12-10-22-44(46)51-47(55)27-15-28-48(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-25-42-43-34-35-50-52(54(43)58-53(41)42)45-23-11-13-29-49(45)57-50/h1-35H
InChIKeyXPCJUYWSWASXMP-UHFFFAOYSA-N
MW757.96 g/mol
LogP15.45
Rot. Bonds6
About N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine (PubChem CID 164972725) has the molecular formula C55H35NOS and a molecular weight of 757.96 g/mol. Its IUPAC name is N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine.
Molecular Properties
| Compound Name | N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine |
|---|---|
| PubChem CID | 164972725 |
| Molecular Formula | C55H35NOS |
| Molecular Weight | 757.96 g/mol |
| Exact Mass | 757.24 |
| IUPAC Name | N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine |
| SMILES | c1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4oc5ccccc5c43)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C55H35NOS/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)46-26-12-10-22-44(46)51-47(55)27-15-28-48(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-25-42-43-34-35-50-52(54(43)58-53(41)42)45-23-11-13-29-49(45)57-50/h1-35H |
| InChIKey | XPCJUYWSWASXMP-UHFFFAOYSA-N |
| XLogP | 15.45 |
| TPSA | 16.38 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 58 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 757.96 |
| LogP ≤ 5 | 15.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Frequently Asked Questions
What is the IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?
The IUPAC name of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine (CID 164972725) is N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine.
What is the SMILES notation for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?
The canonical SMILES for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine is c1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4oc5ccccc5c43)cc2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?
The InChIKey is XPCJUYWSWASXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NOS/c1-4-16-37(17-5-1)55(38-18-6-2-7-19-38)46-26-12-10-22-44(46)51-47(55)27-15-28-48(51)56(39-20-8-3-9-21-39)40-32-30-36(31-33-40)41-24-14-25-42-43-34-35-50-52(54(43)58-53(41)42)45-23-11-13-29-49(45)57-50/h1-35H.
What are the key properties of N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?
N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine has a molecular weight of 757.96 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N,9,9-triphenylfluoren-4-amine is sourced from PubChem (CID 164972725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 164972725 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.