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

C38H34Br4N2O4 — CID 23652064

IUPAC2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H34Br4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18H,1-8H3
InChIKeyRCHCPEPJHNBOOG-UHFFFAOYSA-N
MW902.32 g/mol
LogP11.98
Rot. Bonds6

About 2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 23652064) has the molecular formula C38H34Br4N2O4 and a molecular weight of 902.32 g/mol. Its IUPAC name is 2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID23652064
Molecular FormulaC38H34Br4N2O4
Molecular Weight902.32 g/mol
Exact Mass897.93
IUPAC Name2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H34Br4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18H,1-8H3
InChIKeyRCHCPEPJHNBOOG-UHFFFAOYSA-N
XLogP11.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.32
LogP ≤ 511.98
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[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 23652064) is 2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.
What is the InChIKey of 2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-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 RCHCPEPJHNBOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Br4N2O4/c1-15(2)19-11-9-12-20(16(3)4)33(19)43-35(45)25-23-24-27(31(41)29(25)39)37(47)44(34-21(17(5)6)13-10-14-22(34)18(7)8)38(48)28(24)32(42)30(40)26(23)36(43)46/h9-18H,1-8H3.
What are the key properties of 2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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 902.32 g/mol, XLogP of 11.98, 6 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[2,6-di(propan-2-yl)phenyl]-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 23652064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).