6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

C42H44Br4O4 — CID 166060188

IUPAC6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESCOc1c(C(C)C)cc2c(c1Br)c1c(Br)c(OC)c(C(C)C)cc1c1c3cc(C(C)C)c(OC)c(Br)c3c3c(Br)c(OC)c(C(C)C)cc3c21
InChIInChI=1S/C42H44Br4O4/c1-17(2)21-13-25-29-26-14-22(18(3)4)41(49-11)37(45)33(26)34-28(16-24(20(7)8)42(50-12)38(34)46)30(29)27-15-23(19(5)6)40(48-10)36(44)32(27)31(25)35(43)39(21)47-9/h13-20H,1-12H3
InChIKeyWRJWDBULHHEAAY-UHFFFAOYSA-N
MW932.43 g/mol
LogP15.03
Rot. Bonds8

About 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 166060188) has the molecular formula C42H44Br4O4 and a molecular weight of 932.43 g/mol. Its IUPAC name is 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID166060188
Molecular FormulaC42H44Br4O4
Molecular Weight932.43 g/mol
Exact Mass928.00
IUPAC Name6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESCOc1c(C(C)C)cc2c(c1Br)c1c(Br)c(OC)c(C(C)C)cc1c1c3cc(C(C)C)c(OC)c(Br)c3c3c(Br)c(OC)c(C(C)C)cc3c21
InChIInChI=1S/C42H44Br4O4/c1-17(2)21-13-25-29-26-14-22(18(3)4)41(49-11)37(45)33(26)34-28(16-24(20(7)8)42(50-12)38(34)46)30(29)27-15-23(19(5)6)40(48-10)36(44)32(27)31(25)35(43)39(21)47-9/h13-20H,1-12H3
InChIKeyWRJWDBULHHEAAY-UHFFFAOYSA-N
XLogP15.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.43
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 166060188) is 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is COc1c(C(C)C)cc2c(c1Br)c1c(Br)c(OC)c(C(C)C)cc1c1c3cc(C(C)C)c(OC)c(Br)c3c3c(Br)c(OC)c(C(C)C)cc3c21.
What is the InChIKey of 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is WRJWDBULHHEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Br4O4/c1-17(2)21-13-25-29-26-14-22(18(3)4)41(49-11)37(45)33(26)34-28(16-24(20(7)8)42(50-12)38(34)46)30(29)27-15-23(19(5)6)40(48-10)36(44)32(27)31(25)35(43)39(21)47-9/h13-20H,1-12H3.
What are the key properties of 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 932.43 g/mol, XLogP of 15.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,19,22-tetrabromo-5,10,18,23-tetramethoxy-4,11,17,24-tetra(propan-2-yl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 166060188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).