6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

C90H112Br2 — CID 101089177

IUPAC6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cc(Br)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(Br)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C90H112Br2/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-67-68-50-62(46-42-38-34-30-26-22-18-14-10-6-2)54-72-77-59-66(92)60-78-74-56-64(48-44-40-36-32-28-24-20-16-12-8-4)52-70-69-51-63(47-43-39-35-31-27-23-19-15-11-7-3)55-73-76-58-65(91)57-75-71(53-61)79(67)85-86(80(68)72)90(84(77)78)88(82(70)74)87(81(69)73)89(85)83(75)76/h49-60H,5-48H2,1-4H3
InChIKeyKWHHJWZHLVDZLH-UHFFFAOYSA-N
MW1353.69 g/mol
LogP31.53
Rot. Bonds44

About 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (PubChem CID 101089177) has the molecular formula C90H112Br2 and a molecular weight of 1353.69 g/mol. Its IUPAC name is 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene.

Molecular Properties

Compound Name6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
PubChem CID101089177
Molecular FormulaC90H112Br2
Molecular Weight1353.69 g/mol
Exact Mass1350.71
IUPAC Name6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cc(Br)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(Br)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C90H112Br2/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-67-68-50-62(46-42-38-34-30-26-22-18-14-10-6-2)54-72-77-59-66(92)60-78-74-56-64(48-44-40-36-32-28-24-20-16-12-8-4)52-70-69-51-63(47-43-39-35-31-27-23-19-15-11-7-3)55-73-76-58-65(91)57-75-71(53-61)79(67)85-86(80(68)72)90(84(77)78)88(82(70)74)87(81(69)73)89(85)83(75)76/h49-60H,5-48H2,1-4H3
InChIKeyKWHHJWZHLVDZLH-UHFFFAOYSA-N
XLogP31.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.69
LogP ≤ 531.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?
The IUPAC name of 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (CID 101089177) is 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene.
What is the SMILES notation for 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?
The canonical SMILES for 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene is CCCCCCCCCCCCc1cc2c3cc(Br)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(Br)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12.
What is the InChIKey of 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?
The InChIKey is KWHHJWZHLVDZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H112Br2/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-67-68-50-62(46-42-38-34-30-26-22-18-14-10-6-2)54-72-77-59-66(92)60-78-74-56-64(48-44-40-36-32-28-24-20-16-12-8-4)52-70-69-51-63(47-43-39-35-31-27-23-19-15-11-7-3)55-73-76-58-65(91)57-75-71(53-61)79(67)85-86(80(68)72)90(84(77)78)88(82(70)74)87(81(69)73)89(85)83(75)76/h49-60H,5-48H2,1-4H3.
What are the key properties of 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene?
6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene has a molecular weight of 1353.69 g/mol, XLogP of 31.53, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,25-dibromo-11,20,34,39-tetradodecyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene is sourced from PubChem (CID 101089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).