CID 23109524

C68H96B2N4O5 — CID 23109524

IUPAC—
SMILESCC(=O)c1ccc2c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c3ccccc3c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c2c1
InChIInChI=1S/C68H96B2N4O5/c1-49(75)50-32-33-57-58(42-50)60(46-74(41-25-15-13-23-39-72-64(77)79-66(5,6)7)44-52-27-17-19-29-54(52)62-35-37-68(10,11)48-70-62)56-31-21-20-30-55(56)59(57)45-73(40-24-14-12-22-38-71-63(76)78-65(2,3)4)43-51-26-16-18-28-53(51)61-34-36-67(8,9)47-69-61/h16-21,26-33,42,61-62H,12-15,22-25,34-41,43-48H2,1-11H3,(H,71,76)(H,72,77)
InChIKeyDKCPEGCTXZROKV-UHFFFAOYSA-N
MW1071.16 g/mol
LogP16.34
Rot. Bonds25

About CID 23109524

CID 23109524 (PubChem CID 23109524) has the molecular formula C68H96B2N4O5 and a molecular weight of 1071.16 g/mol.

Molecular Properties

Compound NameCID 23109524
PubChem CID23109524
Molecular FormulaC68H96B2N4O5
Molecular Weight1071.16 g/mol
Exact Mass1070.76
IUPAC Name—
SMILESCC(=O)c1ccc2c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c3ccccc3c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c2c1
InChIInChI=1S/C68H96B2N4O5/c1-49(75)50-32-33-57-58(42-50)60(46-74(41-25-15-13-23-39-72-64(77)79-66(5,6)7)44-52-27-17-19-29-54(52)62-35-37-68(10,11)48-70-62)56-31-21-20-30-55(56)59(57)45-73(40-24-14-12-22-38-71-63(76)78-65(2,3)4)43-51-26-16-18-28-53(51)61-34-36-67(8,9)47-69-61/h16-21,26-33,42,61-62H,12-15,22-25,34-41,43-48H2,1-11H3,(H,71,76)(H,72,77)
InChIKeyDKCPEGCTXZROKV-UHFFFAOYSA-N
XLogP16.34
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.16
LogP ≤ 516.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23109524?
The IUPAC name of CID 23109524 (CID 23109524) is not available.
What is the SMILES notation for CID 23109524?
The canonical SMILES for CID 23109524 is CC(=O)c1ccc2c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c3ccccc3c(CN(CCCCCCNC(=O)OC(C)(C)C)Cc3ccccc3C3[B]CC(C)(C)CC3)c2c1.
What is the InChIKey of CID 23109524?
The InChIKey is DKCPEGCTXZROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96B2N4O5/c1-49(75)50-32-33-57-58(42-50)60(46-74(41-25-15-13-23-39-72-64(77)79-66(5,6)7)44-52-27-17-19-29-54(52)62-35-37-68(10,11)48-70-62)56-31-21-20-30-55(56)59(57)45-73(40-24-14-12-22-38-71-63(76)78-65(2,3)4)43-51-26-16-18-28-53(51)61-34-36-67(8,9)47-69-61/h16-21,26-33,42,61-62H,12-15,22-25,34-41,43-48H2,1-11H3,(H,71,76)(H,72,77).
What are the key properties of CID 23109524?
CID 23109524 has a molecular weight of 1071.16 g/mol, XLogP of 16.34, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23109524 is sourced from PubChem (CID 23109524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).