CID 169156650

C58H48F9N3O — CID 169156650

IUPAC—
SMILESCc1c(C)c2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1C)c23)C1(CCCC1)CC61CCCC1)c1cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2c3cc5c(cc3n4c21)C(=O)C1(C)CCC5(C)CC1
InChIInChI=1S/C58H48F9N3O/c1-27-28(2)43-37-24-40-33(22-41(37)70-42-18-30(25-68)46-47(45(42)44(29(27)3)49(43)70)54(12-8-9-13-54)26-53(46)10-6-7-11-53)35-20-31(55(56(59,60)61,57(62,63)64)58(65,66)67)19-34-32-21-38-36(23-39(32)69(40)48(34)35)50(71)52(5)16-14-51(38,4)15-17-52/h18-24H,6-17,26H2,1-5H3
InChIKeyRNOJZZKNCDEDPJ-UHFFFAOYSA-N
MW974.02 g/mol
LogP16.77
Rot. Bonds1

About CID 169156650

CID 169156650 (PubChem CID 169156650) has the molecular formula C58H48F9N3O and a molecular weight of 974.02 g/mol.

Molecular Properties

Compound NameCID 169156650
PubChem CID169156650
Molecular FormulaC58H48F9N3O
Molecular Weight974.02 g/mol
Exact Mass973.37
IUPAC Name—
SMILESCc1c(C)c2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1C)c23)C1(CCCC1)CC61CCCC1)c1cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2c3cc5c(cc3n4c21)C(=O)C1(C)CCC5(C)CC1
InChIInChI=1S/C58H48F9N3O/c1-27-28(2)43-37-24-40-33(22-41(37)70-42-18-30(25-68)46-47(45(42)44(29(27)3)49(43)70)54(12-8-9-13-54)26-53(46)10-6-7-11-53)35-20-31(55(56(59,60)61,57(62,63)64)58(65,66)67)19-34-32-21-38-36(23-39(32)69(40)48(34)35)50(71)52(5)16-14-51(38,4)15-17-52/h18-24H,6-17,26H2,1-5H3
InChIKeyRNOJZZKNCDEDPJ-UHFFFAOYSA-N
XLogP16.77
TPSA49.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.02
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 169156650?
The IUPAC name of CID 169156650 (CID 169156650) is not available.
What is the SMILES notation for CID 169156650?
The canonical SMILES for CID 169156650 is Cc1c(C)c2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1C)c23)C1(CCCC1)CC61CCCC1)c1cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2c3cc5c(cc3n4c21)C(=O)C1(C)CCC5(C)CC1.
What is the InChIKey of CID 169156650?
The InChIKey is RNOJZZKNCDEDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F9N3O/c1-27-28(2)43-37-24-40-33(22-41(37)70-42-18-30(25-68)46-47(45(42)44(29(27)3)49(43)70)54(12-8-9-13-54)26-53(46)10-6-7-11-53)35-20-31(55(56(59,60)61,57(62,63)64)58(65,66)67)19-34-32-21-38-36(23-39(32)69(40)48(34)35)50(71)52(5)16-14-51(38,4)15-17-52/h18-24H,6-17,26H2,1-5H3.
What are the key properties of CID 169156650?
CID 169156650 has a molecular weight of 974.02 g/mol, XLogP of 16.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156650 is sourced from PubChem (CID 169156650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).