2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C30H36Br2N2O4 — CID 71623604

IUPAC2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCCCCCC)C3=O
InChIInChI=1S/C30H36Br2N2O4/c1-3-5-7-9-11-13-15-33-27(35)19-17-22(32)26-24-20(18-21(31)25(23(19)24)29(33)37)28(36)34(30(26)38)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyHFLBFDNZMQEBCD-UHFFFAOYSA-N
MW648.44 g/mol
LogP8.28
Rot. Bonds14

About 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 71623604) has the molecular formula C30H36Br2N2O4 and a molecular weight of 648.44 g/mol. Its IUPAC name is 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID71623604
Molecular FormulaC30H36Br2N2O4
Molecular Weight648.44 g/mol
Exact Mass646.10
IUPAC Name2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCCCCCC)C3=O
InChIInChI=1S/C30H36Br2N2O4/c1-3-5-7-9-11-13-15-33-27(35)19-17-22(32)26-24-20(18-21(31)25(23(19)24)29(33)37)28(36)34(30(26)38)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyHFLBFDNZMQEBCD-UHFFFAOYSA-N
XLogP8.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.44
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone 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 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 71623604) is 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCCCCCN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CCCCCCCC)C3=O.
What is the InChIKey of 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is HFLBFDNZMQEBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Br2N2O4/c1-3-5-7-9-11-13-15-33-27(35)19-17-22(32)26-24-20(18-21(31)25(23(19)24)29(33)37)28(36)34(30(26)38)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 648.44 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 71623604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).