dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate

C49H30Br6N4O4 — CID 15884818

IUPACdimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c(c(Br)c5Br)c3-c3ccccc3)C(Br)=C4Br)C21
InChIInChI=1S/C49H30Br6N4O4/c1-62-47(60)49(48(61)63-2)31-32(49)40-28(24-17-9-4-10-18-24)42-34(51)36(53)44(58-42)30(26-21-13-6-14-22-26)46-38(55)37(54)45(59-46)29(25-19-11-5-12-20-25)43-35(52)33(50)41(57-43)27(39(31)56-40)23-15-7-3-8-16-23/h3-22,31-32,57-58H,1-2H3/b39-27-,40-28-,41-27-,42-28-,43-29-,44-30-,45-29-,46-30-
InChIKeyZHHMLILVSLPLMA-WLDQTGDMSA-N
MW1218.23 g/mol
LogP14.86
Rot. Bonds6

About dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate

dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate (PubChem CID 15884818) has the molecular formula C49H30Br6N4O4 and a molecular weight of 1218.23 g/mol. Its IUPAC name is dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate
PubChem CID15884818
Molecular FormulaC49H30Br6N4O4
Molecular Weight1218.23 g/mol
Exact Mass1211.74
IUPAC Namedimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c(c(Br)c5Br)c3-c3ccccc3)C(Br)=C4Br)C21
InChIInChI=1S/C49H30Br6N4O4/c1-62-47(60)49(48(61)63-2)31-32(49)40-28(24-17-9-4-10-18-24)42-34(51)36(53)44(58-42)30(26-21-13-6-14-22-26)46-38(55)37(54)45(59-46)29(25-19-11-5-12-20-25)43-35(52)33(50)41(57-43)27(39(31)56-40)23-15-7-3-8-16-23/h3-22,31-32,57-58H,1-2H3/b39-27-,40-28-,41-27-,42-28-,43-29-,44-30-,45-29-,46-30-
InChIKeyZHHMLILVSLPLMA-WLDQTGDMSA-N
XLogP14.86
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.23
LogP ≤ 514.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate?
The IUPAC name of dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate (CID 15884818) is dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate.
What is the SMILES notation for dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate?
The canonical SMILES for dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate is COC(=O)C1(C(=O)OC)C2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c(c(Br)c5Br)c3-c3ccccc3)C(Br)=C4Br)C21.
What is the InChIKey of dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate?
The InChIKey is ZHHMLILVSLPLMA-WLDQTGDMSA-N. The full InChI is InChI=1S/C49H30Br6N4O4/c1-62-47(60)49(48(61)63-2)31-32(49)40-28(24-17-9-4-10-18-24)42-34(51)36(53)44(58-42)30(26-21-13-6-14-22-26)46-38(55)37(54)45(59-46)29(25-19-11-5-12-20-25)43-35(52)33(50)41(57-43)27(39(31)56-40)23-15-7-3-8-16-23/h3-22,31-32,57-58H,1-2H3/b39-27-,40-28-,41-27-,42-28-,43-29-,44-30-,45-29-,46-30-.
What are the key properties of dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate?
dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate has a molecular weight of 1218.23 g/mol, XLogP of 14.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate is sourced from PubChem (CID 15884818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).