6-cyclododecylbenzo[d][2]benzazepine-5,7-dione

C26H31NO2 — CID 4990028

IUPAC6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1C1CCCCCCCCCCC1
InChIInChI=1S/C26H31NO2/c28-25-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26(29)27(25)20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13,16-20H,1-9,14-15H2
InChIKeyNFAWKPAEVQRBDB-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.36
Rot. Bonds1

About 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione

6-cyclododecylbenzo[d][2]benzazepine-5,7-dione (PubChem CID 4990028) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
PubChem CID4990028
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1C1CCCCCCCCCCC1
InChIInChI=1S/C26H31NO2/c28-25-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26(29)27(25)20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13,16-20H,1-9,14-15H2
InChIKeyNFAWKPAEVQRBDB-UHFFFAOYSA-N
XLogP6.36
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione (CID 4990028) is 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione is O=c1c2ccccc2c2ccccc2c(=O)n1C1CCCCCCCCCCC1.
What is the InChIKey of 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione?
The InChIKey is NFAWKPAEVQRBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c28-25-23-18-12-10-16-21(23)22-17-11-13-19-24(22)26(29)27(25)20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13,16-20H,1-9,14-15H2.
What are the key properties of 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione?
6-cyclododecylbenzo[d][2]benzazepine-5,7-dione has a molecular weight of 389.54 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclododecylbenzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 4990028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).