CID 169156704

C64H48F9N3O — CID 169156704

IUPAC—
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCC1)CCC%101CCCC1)C(=O)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C64H48F9N3O/c1-58(2,3)31-22-41-37-26-40-44(56(77)51-35-14-6-4-12-33(35)50(40)34-13-5-7-15-36(34)51)29-48(37)75-46-27-39-43-24-32(61(62(65,66)67,63(68,69)70)64(71,72)73)25-45-52-49(76(55(43)45)47(39)28-38(46)42(23-31)54(41)75)30-74-57-53(52)59(16-8-9-17-59)20-21-60(57)18-10-11-19-60/h4-7,12-15,22-30,50-51H,8-11,16-21H2,1-3H3
InChIKeyYGUGIPPNTQCWKF-UHFFFAOYSA-N
MW1046.09 g/mol
LogP17.84
Rot. Bonds1

About CID 169156704

CID 169156704 (PubChem CID 169156704) has the molecular formula C64H48F9N3O and a molecular weight of 1046.09 g/mol.

Molecular Properties

Compound NameCID 169156704
PubChem CID169156704
Molecular FormulaC64H48F9N3O
Molecular Weight1046.09 g/mol
Exact Mass1045.37
IUPAC Name—
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCC1)CCC%101CCCC1)C(=O)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C64H48F9N3O/c1-58(2,3)31-22-41-37-26-40-44(56(77)51-35-14-6-4-12-33(35)50(40)34-13-5-7-15-36(34)51)29-48(37)75-46-27-39-43-24-32(61(62(65,66)67,63(68,69)70)64(71,72)73)25-45-52-49(76(55(43)45)47(39)28-38(46)42(23-31)54(41)75)30-74-57-53(52)59(16-8-9-17-59)20-21-60(57)18-10-11-19-60/h4-7,12-15,22-30,50-51H,8-11,16-21H2,1-3H3
InChIKeyYGUGIPPNTQCWKF-UHFFFAOYSA-N
XLogP17.84
TPSA38.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.09
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 169156704?
The IUPAC name of CID 169156704 (CID 169156704) is not available.
What is the SMILES notation for CID 169156704?
The canonical SMILES for CID 169156704 is CC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc8c9c%10c(ncc9n(c6cc5c(c1)c23)c78)C1(CCCC1)CCC%101CCCC1)C(=O)C1c2ccccc2C4c2ccccc21.
What is the InChIKey of CID 169156704?
The InChIKey is YGUGIPPNTQCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48F9N3O/c1-58(2,3)31-22-41-37-26-40-44(56(77)51-35-14-6-4-12-33(35)50(40)34-13-5-7-15-36(34)51)29-48(37)75-46-27-39-43-24-32(61(62(65,66)67,63(68,69)70)64(71,72)73)25-45-52-49(76(55(43)45)47(39)28-38(46)42(23-31)54(41)75)30-74-57-53(52)59(16-8-9-17-59)20-21-60(57)18-10-11-19-60/h4-7,12-15,22-30,50-51H,8-11,16-21H2,1-3H3.
What are the key properties of CID 169156704?
CID 169156704 has a molecular weight of 1046.09 g/mol, XLogP of 17.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156704 is sourced from PubChem (CID 169156704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).