About CID 134950203
CID 134950203 (PubChem CID 134950203) has the molecular formula C112H34F18O8
and a molecular weight of 1849.46 g/mol.
Molecular Properties
| Compound Name | CID 134950203 |
|---|
| PubChem CID | 134950203 |
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| Molecular Formula | C112H34F18O8 |
|---|
| Molecular Weight | 1849.46 g/mol |
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| Exact Mass | 1848.20 |
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| IUPAC Name | — |
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| SMILES | OC1C=c2c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c2c2c4c4c6c9c6c9c(c%24ccc%25c%26c(c%27c%20c%23c2c2c%27c%25c%24c6c42)C%19(OCC(F)(F)F)C(=C%17C(OCC(F)(F)F)C=%15)C=C%26)C=CC(=C%12C(OCC(F)(F)F)C=%14)C%109O)C1=C1C=Cc2c(c4c%21c%18c6c%16c%13c9c%11c8c8c%10c(c%11ccc2c2c%11c8c9c6c42)C=CC(=C5C(OCC(F)(F)F)C=3)C7%10OCC(F)(F)F)C1%22OCC(F)(F)F |
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| InChI | InChI=1S/C112H34F18O8/c113-103(114,115)17-133-40-15-33-34-16-42(135-19-105(119,120)121)54-38-12-8-29-24-2-1-23-27-5-9-35-52(40)56-49(33)61-62-50(34)58(54)90-78-70(62)74-66-45-25-3-4-26-30-7-11-37-53-41(134-18-104(116,117)118)14-32-31-13-39(131)51-36-10-6-28(25)96-85(66)82(78)93-94-81-77-68-59(47(31)55(51)88(77)100(93)110(36,96)136-20-106(122,123)124)60-48(32)57(53)89-76-69(60)71-63(43(23)44(24)64(73(68)71)86(81)98(29)112(38,102(90)94)138-22-108(128,129)130)83-79(76)91-92-80-75(87(56)99(91)109(35,132)95(27)83)67(61)72(74)65(46(26)45)84(80)97(30)111(37,101(89)92)137-21-107(125,126)127/h1-16,39-42,131-132H,17-22H2 |
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| InChIKey | RNEZCIYTYZQHMB-UHFFFAOYSA-N |
|---|
| XLogP | 24.44 |
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| TPSA | 95.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 138 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1849.46 |
| LogP ≤ 5 | 24.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 134950203?
The IUPAC name of CID 134950203 (CID 134950203) is not available.
What is the SMILES notation for CID 134950203?
The canonical SMILES for CID 134950203 is OC1C=c2c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c2c2c4c4c6c9c6c9c(c%24ccc%25c%26c(c%27c%20c%23c2c2c%27c%25c%24c6c42)C%19(OCC(F)(F)F)C(=C%17C(OCC(F)(F)F)C=%15)C=C%26)C=CC(=C%12C(OCC(F)(F)F)C=%14)C%109O)C1=C1C=Cc2c(c4c%21c%18c6c%16c%13c9c%11c8c8c%10c(c%11ccc2c2c%11c8c9c6c42)C=CC(=C5C(OCC(F)(F)F)C=3)C7%10OCC(F)(F)F)C1%22OCC(F)(F)F.
What is the InChIKey of CID 134950203?
The InChIKey is RNEZCIYTYZQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H34F18O8/c113-103(114,115)17-133-40-15-33-34-16-42(135-19-105(119,120)121)54-38-12-8-29-24-2-1-23-27-5-9-35-52(40)56-49(33)61-62-50(34)58(54)90-78-70(62)74-66-45-25-3-4-26-30-7-11-37-53-41(134-18-104(116,117)118)14-32-31-13-39(131)51-36-10-6-28(25)96-85(66)82(78)93-94-81-77-68-59(47(31)55(51)88(77)100(93)110(36,96)136-20-106(122,123)124)60-48(32)57(53)89-76-69(60)71-63(43(23)44(24)64(73(68)71)86(81)98(29)112(38,102(90)94)138-22-108(128,129)130)83-79(76)91-92-80-75(87(56)99(91)109(35,132)95(27)83)67(61)72(74)65(46(26)45)84(80)97(30)111(37,101(89)92)137-21-107(125,126)127/h1-16,39-42,131-132H,17-22H2.
What are the key properties of CID 134950203?
CID 134950203 has a molecular weight of 1849.46 g/mol, XLogP of 24.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134950203 is sourced from PubChem (CID 134950203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).