CID 134951886

C46H53FN2 — CID 134951886

IUPAC—
SMILESCc1cc(C2CCCCC2)cc(C2CCCCC2)c1N1[C]N(c2ccc(F)cc2C2CCCCC2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C46H53FN2/c1-33-29-39(34-17-7-2-8-18-34)30-42(36-21-11-4-12-22-36)44(33)49-32-48(43-28-27-40(47)31-41(43)35-19-9-3-10-20-35)45(37-23-13-5-14-24-37)46(49)38-25-15-6-16-26-38/h5-6,13-16,23-31,34-36,45-46H,2-4,7-12,17-22H2,1H3/t45-,46-/m0/s1
InChIKeySJLMCMWXLZUEQS-ZYBCLOSLSA-N
MW652.94 g/mol
LogP13.08
Rot. Bonds7

About CID 134951886

CID 134951886 (PubChem CID 134951886) has the molecular formula C46H53FN2 and a molecular weight of 652.94 g/mol.

Molecular Properties

Compound NameCID 134951886
PubChem CID134951886
Molecular FormulaC46H53FN2
Molecular Weight652.94 g/mol
Exact Mass652.42
IUPAC Name—
SMILESCc1cc(C2CCCCC2)cc(C2CCCCC2)c1N1[C]N(c2ccc(F)cc2C2CCCCC2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C46H53FN2/c1-33-29-39(34-17-7-2-8-18-34)30-42(36-21-11-4-12-22-36)44(33)49-32-48(43-28-27-40(47)31-41(43)35-19-9-3-10-20-35)45(37-23-13-5-14-24-37)46(49)38-25-15-6-16-26-38/h5-6,13-16,23-31,34-36,45-46H,2-4,7-12,17-22H2,1H3/t45-,46-/m0/s1
InChIKeySJLMCMWXLZUEQS-ZYBCLOSLSA-N
XLogP13.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze CID 134951886 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134951886?
The IUPAC name of CID 134951886 (CID 134951886) is not available.
What is the SMILES notation for CID 134951886?
The canonical SMILES for CID 134951886 is Cc1cc(C2CCCCC2)cc(C2CCCCC2)c1N1[C]N(c2ccc(F)cc2C2CCCCC2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of CID 134951886?
The InChIKey is SJLMCMWXLZUEQS-ZYBCLOSLSA-N. The full InChI is InChI=1S/C46H53FN2/c1-33-29-39(34-17-7-2-8-18-34)30-42(36-21-11-4-12-22-36)44(33)49-32-48(43-28-27-40(47)31-41(43)35-19-9-3-10-20-35)45(37-23-13-5-14-24-37)46(49)38-25-15-6-16-26-38/h5-6,13-16,23-31,34-36,45-46H,2-4,7-12,17-22H2,1H3/t45-,46-/m0/s1.
What are the key properties of CID 134951886?
CID 134951886 has a molecular weight of 652.94 g/mol, XLogP of 13.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134951886 is sourced from PubChem (CID 134951886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).