6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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

C46H24Br2 — CID 132604286

IUPAC6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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
SMILESCc1cc2c3cc(C)cc4c5cc(Br)cc6c7cc(C)cc8c9cc(C)cc%10c%11cc(Br)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c9%10)c1c%12%11
InChIInChI=1S/C46H24Br2/c1-17-5-23-24-6-18(2)10-28-33-15-22(48)16-34-30-12-20(4)8-26-25-7-19(3)11-29-32-14-21(47)13-31-27(9-17)35(23)41-42(36(24)28)46(40(33)34)44(38(26)30)43(37(25)29)45(41)39(31)32/h5-16H,1-4H3
InChIKeyRRYWYAYOBFADMZ-UHFFFAOYSA-N
MW736.51 g/mol
LogP14.91
Rot. Bonds

About 6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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 132604286) has the molecular formula C46H24Br2 and a molecular weight of 736.51 g/mol. Its IUPAC name is 6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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 CID132604286
Molecular FormulaC46H24Br2
Molecular Weight736.51 g/mol
Exact Mass734.02
IUPAC Name6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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
SMILESCc1cc2c3cc(C)cc4c5cc(Br)cc6c7cc(C)cc8c9cc(C)cc%10c%11cc(Br)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c9%10)c1c%12%11
InChIInChI=1S/C46H24Br2/c1-17-5-23-24-6-18(2)10-28-33-15-22(48)16-34-30-12-20(4)8-26-25-7-19(3)11-29-32-14-21(47)13-31-27(9-17)35(23)41-42(36(24)28)46(40(33)34)44(38(26)30)43(37(25)29)45(41)39(31)32/h5-16H,1-4H3
InChIKeyRRYWYAYOBFADMZ-UHFFFAOYSA-N
XLogP14.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.51
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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 132604286) is 6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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 Cc1cc2c3cc(C)cc4c5cc(Br)cc6c7cc(C)cc8c9cc(C)cc%10c%11cc(Br)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c9%10)c1c%12%11.
What is the InChIKey of 6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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 RRYWYAYOBFADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24Br2/c1-17-5-23-24-6-18(2)10-28-33-15-22(48)16-34-30-12-20(4)8-26-25-7-19(3)11-29-32-14-21(47)13-31-27(9-17)35(23)41-42(36(24)28)46(40(33)34)44(38(26)30)43(37(25)29)45(41)39(31)32/h5-16H,1-4H3.
What are the key properties of 6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[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-tetramethyltridecacyclo[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 736.51 g/mol, XLogP of 14.91, 0 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-tetramethyltridecacyclo[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 132604286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).