3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine

C32H49N — CID 170778877

IUPAC3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCCCCCCCCc1ccc2c(c1)CCc1cc(CCCCCCCCC)ccc1N2
InChIInChI=1S/C32H49N/c1-3-5-7-9-11-13-15-17-27-19-23-31-29(25-27)21-22-30-26-28(20-24-32(30)33-31)18-16-14-12-10-8-6-4-2/h19-20,23-26,33H,3-18,21-22H2,1-2H3
InChIKeyBFTSBDISIGZIIJ-UHFFFAOYSA-N
MW447.75 g/mol
LogP10.11
Rot. Bonds16

About 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine

3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 170778877) has the molecular formula C32H49N and a molecular weight of 447.75 g/mol. Its IUPAC name is 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
PubChem CID170778877
Molecular FormulaC32H49N
Molecular Weight447.75 g/mol
Exact Mass447.39
IUPAC Name3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESCCCCCCCCCc1ccc2c(c1)CCc1cc(CCCCCCCCC)ccc1N2
InChIInChI=1S/C32H49N/c1-3-5-7-9-11-13-15-17-27-19-23-31-29(25-27)21-22-30-26-28(20-24-32(30)33-31)18-16-14-12-10-8-6-4-2/h19-20,23-26,33H,3-18,21-22H2,1-2H3
InChIKeyBFTSBDISIGZIIJ-UHFFFAOYSA-N
XLogP10.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The IUPAC name of 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 170778877) is 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine.
What is the SMILES notation for 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The canonical SMILES for 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine is CCCCCCCCCc1ccc2c(c1)CCc1cc(CCCCCCCCC)ccc1N2.
What is the InChIKey of 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The InChIKey is BFTSBDISIGZIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N/c1-3-5-7-9-11-13-15-17-27-19-23-31-29(25-27)21-22-30-26-28(20-24-32(30)33-31)18-16-14-12-10-8-6-4-2/h19-20,23-26,33H,3-18,21-22H2,1-2H3.
What are the key properties of 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 447.75 g/mol, XLogP of 10.11, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 170778877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).