4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C36H32Br8O8 — CID 15866168

IUPAC4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCOc1c(Br)c2c(OC)c(c1Br)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)C2
InChIInChI=1S/C36H32Br8O8/c1-45-29-13-9-15-23(39)34(50-6)25(41)17(30(15)46-2)11-19-27(43)36(52-8)28(44)20(32(19)48-4)12-18-26(42)35(51-7)24(40)16(31(18)47-3)10-14(29)22(38)33(49-5)21(13)37/h9-12H2,1-8H3
InChIKeyOAAJOIPAYPZYMK-UHFFFAOYSA-N
MW1231.88 g/mol
LogP12.53
Rot. Bonds8

About 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 15866168) has the molecular formula C36H32Br8O8 and a molecular weight of 1231.88 g/mol. Its IUPAC name is 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID15866168
Molecular FormulaC36H32Br8O8
Molecular Weight1231.88 g/mol
Exact Mass1223.56
IUPAC Name4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCOc1c(Br)c2c(OC)c(c1Br)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)C2
InChIInChI=1S/C36H32Br8O8/c1-45-29-13-9-15-23(39)34(50-6)25(41)17(30(15)46-2)11-19-27(43)36(52-8)28(44)20(32(19)48-4)12-18-26(42)35(51-7)24(40)16(31(18)47-3)10-14(29)22(38)33(49-5)21(13)37/h9-12H2,1-8H3
InChIKeyOAAJOIPAYPZYMK-UHFFFAOYSA-N
XLogP12.53
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.88
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 15866168) is 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is COc1c(Br)c2c(OC)c(c1Br)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)Cc1c(Br)c(OC)c(Br)c(c1OC)C2.
What is the InChIKey of 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is OAAJOIPAYPZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Br8O8/c1-45-29-13-9-15-23(39)34(50-6)25(41)17(30(15)46-2)11-19-27(43)36(52-8)28(44)20(32(19)48-4)12-18-26(42)35(51-7)24(40)16(31(18)47-3)10-14(29)22(38)33(49-5)21(13)37/h9-12H2,1-8H3.
What are the key properties of 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 1231.88 g/mol, XLogP of 12.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 15866168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).