5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C48H48Br8O4 — CID 11557239

IUPAC5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(C=C(Br)Br)cc1Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)C2
InChIInChI=1S/C48H48Br8O4/c1-5-9-57-45-33-13-29(21-41(49)50)14-34(45)26-36-16-31(23-43(53)54)18-38(47(36)59-11-7-3)28-40-20-32(24-44(55)56)19-39(48(40)60-12-8-4)27-37-17-30(22-42(51)52)15-35(25-33)46(37)58-10-6-2/h13-24H,5-12,25-28H2,1-4H3
InChIKeyBJGPIGFBQHECFF-UHFFFAOYSA-N
MW1328.14 g/mol
LogP17.87
Rot. Bonds16

About 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 11557239) has the molecular formula C48H48Br8O4 and a molecular weight of 1328.14 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID11557239
Molecular FormulaC48H48Br8O4
Molecular Weight1328.14 g/mol
Exact Mass1319.70
IUPAC Name5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(C=C(Br)Br)cc1Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)C2
InChIInChI=1S/C48H48Br8O4/c1-5-9-57-45-33-13-29(21-41(49)50)14-34(45)26-36-16-31(23-43(53)54)18-38(47(36)59-11-7-3)28-40-20-32(24-44(55)56)19-39(48(40)60-12-8-4)27-37-17-30(22-42(51)52)15-35(25-33)46(37)58-10-6-2/h13-24H,5-12,25-28H2,1-4H3
InChIKeyBJGPIGFBQHECFF-UHFFFAOYSA-N
XLogP17.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.14
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Related Compounds

((3-(sec-Butyl)-4-(decyloxy)phenyl)methanetriyl)tribenzene
CID 129318102
33H-4,23-(Methano[1,3]benzenomethano)-28,32-metheno-27H-tribenzo[h,q,z][1,4,7,10,13,16]hexaoxacycloheptacosin, 34,37-bis[(3,7-dimethyloctyl)oxy]-6,7,9,10,17,18,20,21-octahydro-, stereoisomer
CID 59318780
[(26,28-Dihydroxy-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-hydroxy-phosphonomethyl]phosphonic acid
CID 72190151
Disodium;3-[26,28-dihydroxy-25,27-bis(3-methylbutoxy)-17-(3-sulfonatooxypropyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]propyl sulfate
CID 16098855
1-Methoxy-4-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]benzene
CID 24807986
1-Methoxy-4-[[2-(2-phenylethyl)phenoxy]methyl]benzene
CID 24808154
3,6,9,12,15-Pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene-40,41-diol
CID 389764
25,27-Dipropoxycalix[4]arene
CID 2733466
2-(1,5-Bis(2-(benzyloxy)phenyl)-5-(2-methoxy-5-methylphenyl)-1,2,3,4-pentatetraenyl)-1-methoxy-4-methylbenzene
CID 327361
2-[2-[2-[2-[2-[2-[[5,11,17,23,29,35,41,47-Octatert-butyl-50,51,52,53,54,55,56-heptakis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10866247
2-[2-[2-[2-[2-[2-[[5,11,17,23,29,35-Hexatert-butyl-38,39,40,41,42-pentakis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10964384
5,11,17,23,29,35,41,47-Octatert-butyl-49,50,51,52,53,54,55,56-octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 11137075

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 11557239) is 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cc(C=C(Br)Br)cc1Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)Cc1cc(C=C(Br)Br)cc(c1OCCC)C2.
What is the InChIKey of 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is BJGPIGFBQHECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Br8O4/c1-5-9-57-45-33-13-29(21-41(49)50)14-34(45)26-36-16-31(23-43(53)54)18-38(47(36)59-11-7-3)28-40-20-32(24-44(55)56)19-39(48(40)60-12-8-4)27-37-17-30(22-42(51)52)15-35(25-33)46(37)58-10-6-2/h13-24H,5-12,25-28H2,1-4H3.
What are the key properties of 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1328.14 g/mol, XLogP of 17.87, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(2,2-dibromoethenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 11557239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).