CID 167059649

C54H49F3O6S2 — CID 167059649

IUPAC—
SMILESC/C=C\C=C1\C(=O)/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6C=C(C=C7C(=O)C8=CCC(C)CC=C8C7=O)SC6C5=CC4C=C2OC32CCCCC2)C(=O)\C1=C\C(F)(F)F
InChIInChI=1S/C54H49F3O6S2/c1-3-4-11-34-41(28-54(55,56)57)49(61)40(46(34)58)25-33-27-43-51(65-33)38-21-31-22-44-37(20-30(31)23-45(38)63-53(43)18-9-6-10-19-53)50-42(52(62-44)16-7-5-8-17-52)26-32(64-50)24-39-47(59)35-14-12-29(2)13-15-36(35)48(39)60/h3-4,11,14-15,20-31,42,50H,5-10,12-13,16-19H2,1-2H3/b4-3-,34-11+,39-24-,40-25-,41-28+
InChIKeyJXCWZPAWHRWVRU-IIOFHDQWSA-N
MW915.11 g/mol
LogP12.51
Rot. Bonds3

About CID 167059649

CID 167059649 (PubChem CID 167059649) has the molecular formula C54H49F3O6S2 and a molecular weight of 915.11 g/mol.

Molecular Properties

Compound NameCID 167059649
PubChem CID167059649
Molecular FormulaC54H49F3O6S2
Molecular Weight915.11 g/mol
Exact Mass914.29
IUPAC Name—
SMILESC/C=C\C=C1\C(=O)/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6C=C(C=C7C(=O)C8=CCC(C)CC=C8C7=O)SC6C5=CC4C=C2OC32CCCCC2)C(=O)\C1=C\C(F)(F)F
InChIInChI=1S/C54H49F3O6S2/c1-3-4-11-34-41(28-54(55,56)57)49(61)40(46(34)58)25-33-27-43-51(65-33)38-21-31-22-44-37(20-30(31)23-45(38)63-53(43)18-9-6-10-19-53)50-42(52(62-44)16-7-5-8-17-52)26-32(64-50)24-39-47(59)35-14-12-29(2)13-15-36(35)48(39)60/h3-4,11,14-15,20-31,42,50H,5-10,12-13,16-19H2,1-2H3/b4-3-,34-11+,39-24-,40-25-,41-28+
InChIKeyJXCWZPAWHRWVRU-IIOFHDQWSA-N
XLogP12.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167059649?
The IUPAC name of CID 167059649 (CID 167059649) is not available.
What is the SMILES notation for CID 167059649?
The canonical SMILES for CID 167059649 is C/C=C\C=C1\C(=O)/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)C6C=C(C=C7C(=O)C8=CCC(C)CC=C8C7=O)SC6C5=CC4C=C2OC32CCCCC2)C(=O)\C1=C\C(F)(F)F.
What is the InChIKey of CID 167059649?
The InChIKey is JXCWZPAWHRWVRU-IIOFHDQWSA-N. The full InChI is InChI=1S/C54H49F3O6S2/c1-3-4-11-34-41(28-54(55,56)57)49(61)40(46(34)58)25-33-27-43-51(65-33)38-21-31-22-44-37(20-30(31)23-45(38)63-53(43)18-9-6-10-19-53)50-42(52(62-44)16-7-5-8-17-52)26-32(64-50)24-39-47(59)35-14-12-29(2)13-15-36(35)48(39)60/h3-4,11,14-15,20-31,42,50H,5-10,12-13,16-19H2,1-2H3/b4-3-,34-11+,39-24-,40-25-,41-28+.
What are the key properties of CID 167059649?
CID 167059649 has a molecular weight of 915.11 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167059649 is sourced from PubChem (CID 167059649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).