5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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

C52H44Br2F10O4 — CID 102428744

IUPAC5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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(Br)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2
InChIInChI=1S/C52H44Br2F10O4/c1-5-9-65-49-27-13-25(37-39(55)43(59)47(63)44(60)40(37)56)14-28(49)18-32-22-36(54)24-34(52(32)68-12-8-4)20-30-16-26(38-41(57)45(61)48(64)46(62)42(38)58)15-29(50(30)66-10-6-2)19-33-23-35(53)21-31(17-27)51(33)67-11-7-3/h13-16,21-24H,5-12,17-20H2,1-4H3
InChIKeyCWPURPDVOFTXNT-UHFFFAOYSA-N
MW1082.71 g/mol
LogP15.77
Rot. Bonds14

About 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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

5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 102428744) has the molecular formula C52H44Br2F10O4 and a molecular weight of 1082.71 g/mol. Its IUPAC name is 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 Name5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 CID102428744
Molecular FormulaC52H44Br2F10O4
Molecular Weight1082.71 g/mol
Exact Mass1080.14
IUPAC Name5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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(Br)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2
InChIInChI=1S/C52H44Br2F10O4/c1-5-9-65-49-27-13-25(37-39(55)43(59)47(63)44(60)40(37)56)14-28(49)18-32-22-36(54)24-34(52(32)68-12-8-4)20-30-16-26(38-41(57)45(61)48(64)46(62)42(38)58)15-29(50(30)66-10-6-2)19-33-23-35(53)21-31(17-27)51(33)67-11-7-3/h13-16,21-24H,5-12,17-20H2,1-4H3
InChIKeyCWPURPDVOFTXNT-UHFFFAOYSA-N
XLogP15.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.71
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra(4,4,4-trifluorobutoxy)calix[4]arene
CID 60182351
5,17-Dibromo-26,28-di-propoxycalix[4]arene
CID 2733470
5,11,17,23-Tetrakis(2,3,4,5,6-pentafluorophenyl)-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 102428745
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
5,11,17,23-Tetrabromo-25,26,27,28-tetrabutoxypentacyclo[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 12103698
5,17-Dibromo-25,26,27,28-tetrapropoxypentacyclo[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-dodecaene
CID 15784515
5,17-Dibromo-26,28-dipropoxypentacyclo[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-dodecaene-25,27-diol
CID 100947060
4-Bromo-1-[4-bromo-2-[[2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]naphthalen-1-yl]oxy-2-[[2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]naphthalene
CID 23469700
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CID 67153750
5-Bromo-1-fluoro-3-[3-fluoro-2-(2-methylphenoxy)phenyl]-2-(2-methylphenoxy)benzene
CID 68989174
4-Bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
CID 87129905
2-[(3,5-Dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol
CID 88546291

Frequently Asked Questions

What is the IUPAC name of 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 102428744) is 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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(Br)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2.
What is the InChIKey of 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 CWPURPDVOFTXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44Br2F10O4/c1-5-9-65-49-27-13-25(37-39(55)43(59)47(63)44(60)40(37)56)14-28(49)18-32-22-36(54)24-34(52(32)68-12-8-4)20-30-16-26(38-41(57)45(61)48(64)46(62)42(38)58)15-29(50(30)66-10-6-2)19-33-23-35(53)21-31(17-27)51(33)67-11-7-3/h13-16,21-24H,5-12,17-20H2,1-4H3.
What are the key properties of 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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?
5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 1082.71 g/mol, XLogP of 15.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-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 102428744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).