9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene

C70H74Br2 — CID 134983148

IUPAC9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene
SMILESCC(C)(C)c1cc(Br)c2ccc3c4ccc5c(/C=C/c6ccc(C(C)(C)C)c7c6ccc6c7cc(C(C)(C)C)c7c8cc(C(C)(C)C)cc(Br)c8ccc67)ccc(C(C)(C)C)c5c4cc(C(C)(C)C)c3c2c1
InChIInChI=1S/C70H74Br2/c1-65(2,3)41-33-51-47(59(71)35-41)27-29-49-45-25-23-43-39(21-31-55(67(7,8)9)61(43)53(45)37-57(63(49)51)69(13,14)15)19-20-40-22-32-56(68(10,11)12)62-44(40)24-26-46-50-30-28-48-52(34-42(36-60(48)72)66(4,5)6)64(50)58(38-54(46)62)70(16,17)18/h19-38H,1-18H3/b20-19+
InChIKeyVYVZERHQKNTTQW-FMQUCBEESA-N
MW1075.17 g/mol
LogP22.39
Rot. Bonds2

About 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene

9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene (PubChem CID 134983148) has the molecular formula C70H74Br2 and a molecular weight of 1075.17 g/mol. Its IUPAC name is 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene.

Molecular Properties

Compound Name9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene
PubChem CID134983148
Molecular FormulaC70H74Br2
Molecular Weight1075.17 g/mol
Exact Mass1072.42
IUPAC Name9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene
SMILESCC(C)(C)c1cc(Br)c2ccc3c4ccc5c(/C=C/c6ccc(C(C)(C)C)c7c6ccc6c7cc(C(C)(C)C)c7c8cc(C(C)(C)C)cc(Br)c8ccc67)ccc(C(C)(C)C)c5c4cc(C(C)(C)C)c3c2c1
InChIInChI=1S/C70H74Br2/c1-65(2,3)41-33-51-47(59(71)35-41)27-29-49-45-25-23-43-39(21-31-55(67(7,8)9)61(43)53(45)37-57(63(49)51)69(13,14)15)19-20-40-22-32-56(68(10,11)12)62-44(40)24-26-46-50-30-28-48-52(34-42(36-60(48)72)66(4,5)6)64(50)58(38-54(46)62)70(16,17)18/h19-38H,1-18H3/b20-19+
InChIKeyVYVZERHQKNTTQW-FMQUCBEESA-N
XLogP22.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.17
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-Dibromoanthracene
CID 68226
6-Bromobenzo(a)pyrene
CID 30545
9-Bromophenanthrene
CID 11309
9-Bromoanthracene
CID 74062
7-Bromobenz(a)anthracene
CID 72849
1-Bromo-2-methylnaphthalene
CID 75754
1-Bromopyrene
CID 159627
9-Bromo-10-phenyl-anthracene
CID 4155836
1,3,6,8-Tetrabromopyrene
CID 67188
9-Bromo-10-methylanthracene
CID 5077898
2,2'-Dibromo-1,1'-binaphthyl
CID 619909
4,4'-Dibromo-1,1'-binaphthyl
CID 4530279

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene?
The IUPAC name of 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene (CID 134983148) is 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene.
What is the SMILES notation for 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene?
The canonical SMILES for 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene is CC(C)(C)c1cc(Br)c2ccc3c4ccc5c(/C=C/c6ccc(C(C)(C)C)c7c6ccc6c7cc(C(C)(C)C)c7c8cc(C(C)(C)C)cc(Br)c8ccc67)ccc(C(C)(C)C)c5c4cc(C(C)(C)C)c3c2c1.
What is the InChIKey of 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene?
The InChIKey is VYVZERHQKNTTQW-FMQUCBEESA-N. The full InChI is InChI=1S/C70H74Br2/c1-65(2,3)41-33-51-47(59(71)35-41)27-29-49-45-25-23-43-39(21-31-55(67(7,8)9)61(43)53(45)37-57(63(49)51)69(13,14)15)19-20-40-22-32-56(68(10,11)12)62-44(40)24-26-46-50-30-28-48-52(34-42(36-60(48)72)66(4,5)6)64(50)58(38-54(46)62)70(16,17)18/h19-38H,1-18H3/b20-19+.
What are the key properties of 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene?
9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene has a molecular weight of 1075.17 g/mol, XLogP of 22.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene is sourced from PubChem (CID 134983148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).