CID 138579741

C54H24F9N7 — CID 138579741

IUPAC—
SMILESFC(F)(F)c1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C54H24F9N7/c55-52(56,57)25-19-31-28-7-4-16-64-43(28)49(46(31)67-22-25)34-10-1-11-35-40(34)70-41-36(49)12-2-14-38(41)51(45-30(9-6-18-66-45)33-21-27(54(61,62)63)24-69-48(33)51)39-15-3-13-37(42(39)70)50(35)44-29(8-5-17-65-44)32-20-26(53(58,59)60)23-68-47(32)50/h1-24H
InChIKeyJOGYWFWYRMZZSU-UHFFFAOYSA-N
MW941.82 g/mol
LogP12.61
Rot. Bonds

About CID 138579741

CID 138579741 (PubChem CID 138579741) has the molecular formula C54H24F9N7 and a molecular weight of 941.82 g/mol.

Molecular Properties

Compound NameCID 138579741
PubChem CID138579741
Molecular FormulaC54H24F9N7
Molecular Weight941.82 g/mol
Exact Mass941.19
IUPAC Name—
SMILESFC(F)(F)c1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C54H24F9N7/c55-52(56,57)25-19-31-28-7-4-16-64-43(28)49(46(31)67-22-25)34-10-1-11-35-40(34)70-41-36(49)12-2-14-38(41)51(45-30(9-6-18-66-45)33-21-27(54(61,62)63)24-69-48(33)51)39-15-3-13-37(42(39)70)50(35)44-29(8-5-17-65-44)32-20-26(53(58,59)60)23-68-47(32)50/h1-24H
InChIKeyJOGYWFWYRMZZSU-UHFFFAOYSA-N
XLogP12.61
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.82
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 138579741?
The IUPAC name of CID 138579741 (CID 138579741) is not available.
What is the SMILES notation for CID 138579741?
The canonical SMILES for CID 138579741 is FC(F)(F)c1cnc2c(c1)-c1cccnc1C21c2cccc3c2N2c4c1cccc4C1(c4cccc(c42)C32c3ncccc3-c3cc(C(F)(F)F)cnc32)c2ncccc2-c2cc(C(F)(F)F)cnc21.
What is the InChIKey of CID 138579741?
The InChIKey is JOGYWFWYRMZZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24F9N7/c55-52(56,57)25-19-31-28-7-4-16-64-43(28)49(46(31)67-22-25)34-10-1-11-35-40(34)70-41-36(49)12-2-14-38(41)51(45-30(9-6-18-66-45)33-21-27(54(61,62)63)24-69-48(33)51)39-15-3-13-37(42(39)70)50(35)44-29(8-5-17-65-44)32-20-26(53(58,59)60)23-68-47(32)50/h1-24H.
What are the key properties of CID 138579741?
CID 138579741 has a molecular weight of 941.82 g/mol, XLogP of 12.61, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138579741 is sourced from PubChem (CID 138579741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).