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

C30H34Br4N2O4 — CID 70653710

IUPAC2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O
InChIInChI=1S/C30H34Br4N2O4/c1-5-9-11-15(7-3)13-35-27(37)19-17-18-21(25(33)23(19)31)29(39)36(14-16(8-4)12-10-6-2)30(40)22(18)26(34)24(32)20(17)28(35)38/h15-16H,5-14H2,1-4H3
InChIKeyQNFCDMDGXSCJLC-UHFFFAOYSA-N
MW806.23 g/mol
LogP9.51
Rot. Bonds12

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

2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 70653710) has the molecular formula C30H34Br4N2O4 and a molecular weight of 806.23 g/mol. Its IUPAC name is 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 Name2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID70653710
Molecular FormulaC30H34Br4N2O4
Molecular Weight806.23 g/mol
Exact Mass801.93
IUPAC Name2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O
InChIInChI=1S/C30H34Br4N2O4/c1-5-9-11-15(7-3)13-35-27(37)19-17-18-21(25(33)23(19)31)29(39)36(14-16(8-4)12-10-6-2)30(40)22(18)26(34)24(32)20(17)28(35)38/h15-16H,5-14H2,1-4H3
InChIKeyQNFCDMDGXSCJLC-UHFFFAOYSA-N
XLogP9.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.23
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 70653710) is 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCC(CC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O.
What is the InChIKey of 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 QNFCDMDGXSCJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br4N2O4/c1-5-9-11-15(7-3)13-35-27(37)19-17-18-21(25(33)23(19)31)29(39)36(14-16(8-4)12-10-6-2)30(40)22(18)26(34)24(32)20(17)28(35)38/h15-16H,5-14H2,1-4H3.
What are the key properties of 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 806.23 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-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 70653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).