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

About 2,9-dibromo-6,13-bis(2-hexyloctyl)-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-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 139034530) has the molecular formula C42H60Br2N2O4 and a molecular weight of 816.76 g/mol. Its IUPAC name is 2,9-dibromo-6,13-bis(2-hexyloctyl)-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 Name	2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID	139034530
Molecular Formula	C42H60Br2N2O4
Molecular Weight	816.76 g/mol
Exact Mass	814.29
IUPAC Name	2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILES	CCCCCCC(CCCCCC)CN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CC(CCCCCC)CCCCCC)C3=O
InChI	InChI=1S/C42H60Br2N2O4/c1-5-9-13-17-21-29(22-18-14-10-6-2)27-45-39(47)31-25-34(44)38-36-32(26-33(43)37(35(31)36)41(45)49)40(48)46(42(38)50)28-30(23-19-15-11-7-3)24-20-16-12-8-4/h25-26,29-30H,5-24,27-28H2,1-4H3
InChIKey	OJDLEPSVJYCTSB-UHFFFAOYSA-N
XLogP	12.67
TPSA	74.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	24
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.76
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6,13-bis(2-hexyloctyl)-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-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 139034530) is 2,9-dibromo-6,13-bis(2-hexyloctyl)-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-bis(2-hexyloctyl)-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-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCCCC(CCCCCC)CN1C(=O)c2cc(Br)c3c4c(cc(Br)c(c24)C1=O)C(=O)N(CC(CCCCCC)CCCCCC)C3=O.

What is the InChIKey of 2,9-dibromo-6,13-bis(2-hexyloctyl)-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 OJDLEPSVJYCTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60Br2N2O4/c1-5-9-13-17-21-29(22-18-14-10-6-2)27-45-39(47)31-25-34(44)38-36-32(26-33(43)37(35(31)36)41(45)49)40(48)46(42(38)50)28-30(23-19-15-11-7-3)24-20-16-12-8-4/h25-26,29-30H,5-24,27-28H2,1-4H3.

What are the key properties of 2,9-dibromo-6,13-bis(2-hexyloctyl)-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-bis(2-hexyloctyl)-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 816.76 g/mol, XLogP of 12.67, 24 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-bis(2-hexyloctyl)-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 139034530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).