CID 165013643

C42H31F3N2O4S2 — CID 165013643

IUPAC—
SMILESCc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O
InChIInChI=1S/C42H31F3N2O4S2/c1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51/h8-11,16-19H,2-7,12-15H2,1H3/b26-18-,27-19-
InChIKeyRWTFOVRLKRJFDV-WCOOBMQKSA-N
MW748.85 g/mol
LogP9.88
Rot. Bonds2

About CID 165013643

CID 165013643 (PubChem CID 165013643) has the molecular formula C42H31F3N2O4S2 and a molecular weight of 748.85 g/mol.

Molecular Properties

Compound NameCID 165013643
PubChem CID165013643
Molecular FormulaC42H31F3N2O4S2
Molecular Weight748.85 g/mol
Exact Mass748.17
IUPAC Name—
SMILESCc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O
InChIInChI=1S/C42H31F3N2O4S2/c1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51/h8-11,16-19H,2-7,12-15H2,1H3/b26-18-,27-19-
InChIKeyRWTFOVRLKRJFDV-WCOOBMQKSA-N
XLogP9.88
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165013643?
The IUPAC name of CID 165013643 (CID 165013643) is not available.
What is the SMILES notation for CID 165013643?
The canonical SMILES for CID 165013643 is Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.
What is the InChIKey of CID 165013643?
The InChIKey is RWTFOVRLKRJFDV-WCOOBMQKSA-N. The full InChI is InChI=1S/C42H31F3N2O4S2/c1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51/h8-11,16-19H,2-7,12-15H2,1H3/b26-18-,27-19-.
What are the key properties of CID 165013643?
CID 165013643 has a molecular weight of 748.85 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165013643 is sourced from PubChem (CID 165013643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).