13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol

C48H44Br4N4O4 — CID 10748629

IUPAC13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol
SMILESOc1c2cc(Br)cc1CN1Cc3cccc(c3)CN3Cc4cc(Br)cc(c4O)CN(Cc4cccc(c4)CN(Cc4cc(Br)cc(c4O)C1)Cc1cc(Br)cc(c1O)C3)C2
InChIInChI=1S/C48H44Br4N4O4/c49-41-9-33-21-53-17-29-3-1-4-30(7-29)18-54-23-35-11-43(51)15-39(47(35)59)27-55(25-37(13-41)45(33)57)19-31-5-2-6-32(8-31)20-56(26-38-14-42(50)10-34(22-53)46(38)58)28-40-16-44(52)12-36(24-54)48(40)60/h1-16,57-60H,17-28H2
InChIKeyUKHDSEVSHZGUNN-UHFFFAOYSA-N
MW1060.52 g/mol
LogP11.31
Rot. Bonds

About 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol

13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol (PubChem CID 10748629) has the molecular formula C48H44Br4N4O4 and a molecular weight of 1060.52 g/mol. Its IUPAC name is 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol.

Molecular Properties

Compound Name13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol
PubChem CID10748629
Molecular FormulaC48H44Br4N4O4
Molecular Weight1060.52 g/mol
Exact Mass1056.01
IUPAC Name13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol
SMILESOc1c2cc(Br)cc1CN1Cc3cccc(c3)CN3Cc4cc(Br)cc(c4O)CN(Cc4cccc(c4)CN(Cc4cc(Br)cc(c4O)C1)Cc1cc(Br)cc(c1O)C3)C2
InChIInChI=1S/C48H44Br4N4O4/c49-41-9-33-21-53-17-29-3-1-4-30(7-29)18-54-23-35-11-43(51)15-39(47(35)59)27-55(25-37(13-41)45(33)57)19-31-5-2-6-32(8-31)20-56(26-38-14-42(50)10-34(22-53)46(38)58)28-40-16-44(52)12-36(24-54)48(40)60/h1-16,57-60H,17-28H2
InChIKeyUKHDSEVSHZGUNN-UHFFFAOYSA-N
XLogP11.31
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.52
LogP ≤ 511.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol?
The IUPAC name of 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol (CID 10748629) is 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol.
What is the SMILES notation for 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol?
The canonical SMILES for 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol is Oc1c2cc(Br)cc1CN1Cc3cccc(c3)CN3Cc4cc(Br)cc(c4O)CN(Cc4cccc(c4)CN(Cc4cc(Br)cc(c4O)C1)Cc1cc(Br)cc(c1O)C3)C2.
What is the InChIKey of 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol?
The InChIKey is UKHDSEVSHZGUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Br4N4O4/c49-41-9-33-21-53-17-29-3-1-4-30(7-29)18-54-23-35-11-43(51)15-39(47(35)59)27-55(25-37(13-41)45(33)57)19-31-5-2-6-32(8-31)20-56(26-38-14-42(50)10-34(22-53)46(38)58)28-40-16-44(52)12-36(24-54)48(40)60/h1-16,57-60H,17-28H2.
What are the key properties of 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol?
13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol has a molecular weight of 1060.52 g/mol, XLogP of 11.31, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,29,36,45-tetrabromo-1,9,17,25-tetrazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11,13,15(50),19(49),20,22,27(41),28,30,34,36,38(40),43(52),44,46-octadecaene-40,41,50,52-tetrol is sourced from PubChem (CID 10748629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).