6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

C62H57Br — CID 15535918

IUPAC6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
SMILESCC(C)(C)c1cc2c3cc(Br)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C62H57Br/c1-58(2,3)28-16-34-36-18-29(59(4,5)6)20-38-40-22-31(61(10,11)12)24-42-44-26-33(63)27-45-43-25-32(62(13,14)15)23-41-39-21-30(60(7,8)9)19-37-35(17-28)46(34)52-53(47(36)38)55(49(40)42)57(51(44)45)56(50(41)43)54(52)48(37)39/h16-27H,1-15H3
InChIKeyNLEIEURHAWYGTI-UHFFFAOYSA-N
MW882.04 g/mol
LogP19.40
Rot. Bonds

About 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (PubChem CID 15535918) has the molecular formula C62H57Br and a molecular weight of 882.04 g/mol. Its IUPAC name is 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.

Molecular Properties

Compound Name6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
PubChem CID15535918
Molecular FormulaC62H57Br
Molecular Weight882.04 g/mol
Exact Mass880.36
IUPAC Name6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
SMILESCC(C)(C)c1cc2c3cc(Br)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C62H57Br/c1-58(2,3)28-16-34-36-18-29(59(4,5)6)20-38-40-22-31(61(10,11)12)24-42-44-26-33(63)27-45-43-25-32(62(13,14)15)23-41-39-21-30(60(7,8)9)19-37-35(17-28)46(34)52-53(47(36)38)55(49(40)42)57(51(44)45)56(50(41)43)54(52)48(37)39/h16-27H,1-15H3
InChIKeyNLEIEURHAWYGTI-UHFFFAOYSA-N
XLogP19.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.04
LogP ≤ 519.40
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-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The IUPAC name of 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (CID 15535918) is 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.
What is the SMILES notation for 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The canonical SMILES for 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is CC(C)(C)c1cc2c3cc(Br)cc4c5cc(C(C)(C)C)cc6c7cc(C(C)(C)C)cc8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The InChIKey is NLEIEURHAWYGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57Br/c1-58(2,3)28-16-34-36-18-29(59(4,5)6)20-38-40-22-31(61(10,11)12)24-42-44-26-33(63)27-45-43-25-32(62(13,14)15)23-41-39-21-30(60(7,8)9)19-37-35(17-28)46(34)52-53(47(36)38)55(49(40)42)57(51(44)45)56(50(41)43)54(52)48(37)39/h16-27H,1-15H3.
What are the key properties of 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene has a molecular weight of 882.04 g/mol, XLogP of 19.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-11,20,25,34,39-pentatert-butyltridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 15535918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).