bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

C67H100N2O4 — CID 87315175

IUPACbis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCCCCCCCCCCc1cccc(OC(=O)N2CN(C(=O)Oc3cccc(CCCCCCCCCC)c3CCCCCCCCCC)c3ccccc3-c3ccccc32)c1CCCCCCCCCC
InChIInChI=1S/C67H100N2O4/c1-5-9-13-17-21-25-29-33-43-56-45-41-53-64(58(56)47-35-31-27-23-19-15-11-7-3)72-66(70)68-55-69(63-52-40-38-50-61(63)60-49-37-39-51-62(60)68)67(71)73-65-54-42-46-57(44-34-30-26-22-18-14-10-6-2)59(65)48-36-32-28-24-20-16-12-8-4/h37-42,45-46,49-54H,5-36,43-44,47-48,55H2,1-4H3
InChIKeyNTTCLSQDCGYWJQ-UHFFFAOYSA-N
MW997.55 g/mol
LogP21.07
Rot. Bonds38

About bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (PubChem CID 87315175) has the molecular formula C67H100N2O4 and a molecular weight of 997.55 g/mol. Its IUPAC name is bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
PubChem CID87315175
Molecular FormulaC67H100N2O4
Molecular Weight997.55 g/mol
Exact Mass996.77
IUPAC Namebis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCCCCCCCCCCc1cccc(OC(=O)N2CN(C(=O)Oc3cccc(CCCCCCCCCC)c3CCCCCCCCCC)c3ccccc3-c3ccccc32)c1CCCCCCCCCC
InChIInChI=1S/C67H100N2O4/c1-5-9-13-17-21-25-29-33-43-56-45-41-53-64(58(56)47-35-31-27-23-19-15-11-7-3)72-66(70)68-55-69(63-52-40-38-50-61(63)60-49-37-39-51-62(60)68)67(71)73-65-54-42-46-57(44-34-30-26-22-18-14-10-6-2)59(65)48-36-32-28-24-20-16-12-8-4/h37-42,45-46,49-54H,5-36,43-44,47-48,55H2,1-4H3
InChIKeyNTTCLSQDCGYWJQ-UHFFFAOYSA-N
XLogP21.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.55
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The IUPAC name of bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (CID 87315175) is bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.
What is the SMILES notation for bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The canonical SMILES for bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is CCCCCCCCCCc1cccc(OC(=O)N2CN(C(=O)Oc3cccc(CCCCCCCCCC)c3CCCCCCCCCC)c3ccccc3-c3ccccc32)c1CCCCCCCCCC.
What is the InChIKey of bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The InChIKey is NTTCLSQDCGYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H100N2O4/c1-5-9-13-17-21-25-29-33-43-56-45-41-53-64(58(56)47-35-31-27-23-19-15-11-7-3)72-66(70)68-55-69(63-52-40-38-50-61(63)60-49-37-39-51-62(60)68)67(71)73-65-54-42-46-57(44-34-30-26-22-18-14-10-6-2)59(65)48-36-32-28-24-20-16-12-8-4/h37-42,45-46,49-54H,5-36,43-44,47-48,55H2,1-4H3.
What are the key properties of bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate has a molecular weight of 997.55 g/mol, XLogP of 21.07, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is sourced from PubChem (CID 87315175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).