18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene

C54H70Br2O4 — CID 101126933

IUPAC18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
SMILESCCCCCCCCCCCCc1ccc2c3c(ccc2c1)OCCOc1cc(Br)c(Br)cc1OCCOc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3
InChIInChI=1S/C54H70Br2O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45-43(37-41)27-31-49-53(45)54-46-30-26-42(24-22-20-18-16-14-12-10-8-6-4-2)38-44(46)28-32-50(54)58-34-36-60-52-40-48(56)47(55)39-51(52)59-35-33-57-49/h25-32,37-40H,3-24,33-36H2,1-2H3
InChIKeyPRRQJRUAYKVIBZ-UHFFFAOYSA-N
MW942.96 g/mol
LogP17.34
Rot. Bonds22

About 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene

18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene (PubChem CID 101126933) has the molecular formula C54H70Br2O4 and a molecular weight of 942.96 g/mol. Its IUPAC name is 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene.

Molecular Properties

Compound Name18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
PubChem CID101126933
Molecular FormulaC54H70Br2O4
Molecular Weight942.96 g/mol
Exact Mass940.36
IUPAC Name18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
SMILESCCCCCCCCCCCCc1ccc2c3c(ccc2c1)OCCOc1cc(Br)c(Br)cc1OCCOc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3
InChIInChI=1S/C54H70Br2O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45-43(37-41)27-31-49-53(45)54-46-30-26-42(24-22-20-18-16-14-12-10-8-6-4-2)38-44(46)28-32-50(54)58-34-36-60-52-40-48(56)47(55)39-51(52)59-35-33-57-49/h25-32,37-40H,3-24,33-36H2,1-2H3
InChIKeyPRRQJRUAYKVIBZ-UHFFFAOYSA-N
XLogP17.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.96
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene with MolForge

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Related Compounds

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CID 11981000
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
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7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
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CID 15832773
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
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Frequently Asked Questions

What is the IUPAC name of 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene?
The IUPAC name of 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene (CID 101126933) is 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene.
What is the SMILES notation for 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene?
The canonical SMILES for 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene is CCCCCCCCCCCCc1ccc2c3c(ccc2c1)OCCOc1cc(Br)c(Br)cc1OCCOc1ccc2cc(CCCCCCCCCCCC)ccc2c1-3.
What is the InChIKey of 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene?
The InChIKey is PRRQJRUAYKVIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70Br2O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45-43(37-41)27-31-49-53(45)54-46-30-26-42(24-22-20-18-16-14-12-10-8-6-4-2)38-44(46)28-32-50(54)58-34-36-60-52-40-48(56)47(55)39-51(52)59-35-33-57-49/h25-32,37-40H,3-24,33-36H2,1-2H3.
What are the key properties of 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene?
18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene has a molecular weight of 942.96 g/mol, XLogP of 17.34, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene is sourced from PubChem (CID 101126933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).