CID 167343614

C32H37F3N10O2Si — CID 167343614

IUPAC—
SMILESCC(C)(C)[Si]COCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H37F3N10O2Si/c1-30(2,3)48-21-47-20-43-13-7-24-27(38-19-39-28(24)43)22-14-40-45(16-22)31(8-9-36)17-44(18-31)23-5-11-42(12-6-23)29(46)41-26-4-10-37-15-25(26)32(33,34)35/h4,7,10,13-16,19,23H,5-6,8,11-12,17-18,20-21H2,1-3H3,(H,37,41,46)
InChIKeyLRPCXICGAKOSQE-UHFFFAOYSA-N
MW678.80 g/mol
LogP5.18
Rot. Bonds9

About CID 167343614

CID 167343614 (PubChem CID 167343614) has the molecular formula C32H37F3N10O2Si and a molecular weight of 678.80 g/mol.

Molecular Properties

Compound NameCID 167343614
PubChem CID167343614
Molecular FormulaC32H37F3N10O2Si
Molecular Weight678.80 g/mol
Exact Mass678.28
IUPAC Name—
SMILESCC(C)(C)[Si]COCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21
InChIInChI=1S/C32H37F3N10O2Si/c1-30(2,3)48-21-47-20-43-13-7-24-27(38-19-39-28(24)43)22-14-40-45(16-22)31(8-9-36)17-44(18-31)23-5-11-42(12-6-23)29(46)41-26-4-10-37-15-25(26)32(33,34)35/h4,7,10,13-16,19,23H,5-6,8,11-12,17-18,20-21H2,1-3H3,(H,37,41,46)
InChIKeyLRPCXICGAKOSQE-UHFFFAOYSA-N
XLogP5.18
TPSA130.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167343614?
The IUPAC name of CID 167343614 (CID 167343614) is not available.
What is the SMILES notation for CID 167343614?
The canonical SMILES for CID 167343614 is CC(C)(C)[Si]COCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCN(C(=O)Nc6ccncc6C(F)(F)F)CC5)C4)c3)ncnc21.
What is the InChIKey of CID 167343614?
The InChIKey is LRPCXICGAKOSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N10O2Si/c1-30(2,3)48-21-47-20-43-13-7-24-27(38-19-39-28(24)43)22-14-40-45(16-22)31(8-9-36)17-44(18-31)23-5-11-42(12-6-23)29(46)41-26-4-10-37-15-25(26)32(33,34)35/h4,7,10,13-16,19,23H,5-6,8,11-12,17-18,20-21H2,1-3H3,(H,37,41,46).
What are the key properties of CID 167343614?
CID 167343614 has a molecular weight of 678.80 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167343614 is sourced from PubChem (CID 167343614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).