CID 138579869

C54H27F6N7 — CID 138579869

IUPAC—
SMILESCc1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C54H27F6N7/c1-26-20-32-29-8-5-17-61-44(29)50(47(32)64-23-26)35-11-2-13-37-41(35)67-42-36(50)12-3-14-38(42)52(46-31(10-7-19-63-46)34-22-28(54(58,59)60)25-66-49(34)52)40-16-4-15-39(43(40)67)51(37)45-30(9-6-18-62-45)33-21-27(53(55,56)57)24-65-48(33)51/h2-25H,1H3
InChIKeyGFIOPWPJXDOTNQ-UHFFFAOYSA-N
MW887.85 g/mol
LogP11.90
Rot. Bonds

About CID 138579869

CID 138579869 (PubChem CID 138579869) has the molecular formula C54H27F6N7 and a molecular weight of 887.85 g/mol.

Molecular Properties

Compound NameCID 138579869
PubChem CID138579869
Molecular FormulaC54H27F6N7
Molecular Weight887.85 g/mol
Exact Mass887.22
IUPAC Name—
SMILESCc1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C54H27F6N7/c1-26-20-32-29-8-5-17-61-44(29)50(47(32)64-23-26)35-11-2-13-37-41(35)67-42-36(50)12-3-14-38(42)52(46-31(10-7-19-63-46)34-22-28(54(58,59)60)25-66-49(34)52)40-16-4-15-39(43(40)67)51(37)45-30(9-6-18-62-45)33-21-27(53(55,56)57)24-65-48(33)51/h2-25H,1H3
InChIKeyGFIOPWPJXDOTNQ-UHFFFAOYSA-N
XLogP11.90
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.85
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 138579869?
The IUPAC name of CID 138579869 (CID 138579869) is not available.
What is the SMILES notation for CID 138579869?
The canonical SMILES for CID 138579869 is Cc1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21.
What is the InChIKey of CID 138579869?
The InChIKey is GFIOPWPJXDOTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27F6N7/c1-26-20-32-29-8-5-17-61-44(29)50(47(32)64-23-26)35-11-2-13-37-41(35)67-42-36(50)12-3-14-38(42)52(46-31(10-7-19-63-46)34-22-28(54(58,59)60)25-66-49(34)52)40-16-4-15-39(43(40)67)51(37)45-30(9-6-18-62-45)33-21-27(53(55,56)57)24-65-48(33)51/h2-25H,1H3.
What are the key properties of CID 138579869?
CID 138579869 has a molecular weight of 887.85 g/mol, XLogP of 11.90, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138579869 is sourced from PubChem (CID 138579869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).