CID 167448887

C41H44F4N10O2S2 — CID 167448887

IUPAC—
SMILESC=CN(CCN(C)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)c1ccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)cn1.SS
InChIInChI=1S/C41H42F4N10O2.H2S2/c1-3-52(36-7-5-34(27-48-36)54-16-9-30-22-29(24-49-37(30)54)8-11-40(42,43)12-15-46-28-56)21-20-51(2)35-6-4-33(26-47-35)55-17-10-31-23-32(25-50-38(31)55)39(57)53-18-13-41(44,45)14-19-53;1-2/h3-7,9-10,16-17,22-28H,1,8,11-15,18-21H2,2H3,(H,46,56);1-2H
InChIKeyNCGRMBFADNSXFV-UHFFFAOYSA-N
MW849.00 g/mol
LogP7.58
Rot. Bonds16

About CID 167448887

CID 167448887 (PubChem CID 167448887) has the molecular formula C41H44F4N10O2S2 and a molecular weight of 849.00 g/mol.

Molecular Properties

Compound NameCID 167448887
PubChem CID167448887
Molecular FormulaC41H44F4N10O2S2
Molecular Weight849.00 g/mol
Exact Mass848.30
IUPAC Name—
SMILESC=CN(CCN(C)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)c1ccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)cn1.SS
InChIInChI=1S/C41H42F4N10O2.H2S2/c1-3-52(36-7-5-34(27-48-36)54-16-9-30-22-29(24-49-37(30)54)8-11-40(42,43)12-15-46-28-56)21-20-51(2)35-6-4-33(26-47-35)55-17-10-31-23-32(25-50-38(31)55)39(57)53-18-13-41(44,45)14-19-53;1-2/h3-7,9-10,16-17,22-28H,1,8,11-15,18-21H2,2H3,(H,46,56);1-2H
InChIKeyNCGRMBFADNSXFV-UHFFFAOYSA-N
XLogP7.58
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167448887?
The IUPAC name of CID 167448887 (CID 167448887) is not available.
What is the SMILES notation for CID 167448887?
The canonical SMILES for CID 167448887 is C=CN(CCN(C)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)c1ccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)cn1.SS.
What is the InChIKey of CID 167448887?
The InChIKey is NCGRMBFADNSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N10O2.H2S2/c1-3-52(36-7-5-34(27-48-36)54-16-9-30-22-29(24-49-37(30)54)8-11-40(42,43)12-15-46-28-56)21-20-51(2)35-6-4-33(26-47-35)55-17-10-31-23-32(25-50-38(31)55)39(57)53-18-13-41(44,45)14-19-53;1-2/h3-7,9-10,16-17,22-28H,1,8,11-15,18-21H2,2H3,(H,46,56);1-2H.
What are the key properties of CID 167448887?
CID 167448887 has a molecular weight of 849.00 g/mol, XLogP of 7.58, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167448887 is sourced from PubChem (CID 167448887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).