1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene

C46H50Br2 — CID 11377722

IUPAC1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene
SMILESCC(C)(C)c1cc(Br)c2ccc3c(/C=C/c4ccc(C(C)(C)C)c5c4ccc4c(Br)cc(C(C)(C)C)cc45)ccc(C(C)(C)C)c3c2c1
InChIInChI=1S/C46H50Br2/c1-43(2,3)29-23-35-33(39(47)25-29)19-17-31-27(15-21-37(41(31)35)45(7,8)9)13-14-28-16-22-38(46(10,11)12)42-32(28)18-20-34-36(42)24-30(26-40(34)48)44(4,5)6/h13-26H,1-12H3/b14-13+
InChIKeyNVKKYSGNDMLJCR-BUHFOSPRSA-N
MW762.71 g/mol
LogP15.18
Rot. Bonds2

About 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene

1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene (PubChem CID 11377722) has the molecular formula C46H50Br2 and a molecular weight of 762.71 g/mol. Its IUPAC name is 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene.

Molecular Properties

Compound Name1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene
PubChem CID11377722
Molecular FormulaC46H50Br2
Molecular Weight762.71 g/mol
Exact Mass760.23
IUPAC Name1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene
SMILESCC(C)(C)c1cc(Br)c2ccc3c(/C=C/c4ccc(C(C)(C)C)c5c4ccc4c(Br)cc(C(C)(C)C)cc45)ccc(C(C)(C)C)c3c2c1
InChIInChI=1S/C46H50Br2/c1-43(2,3)29-23-35-33(39(47)25-29)19-17-31-27(15-21-37(41(31)35)45(7,8)9)13-14-28-16-22-38(46(10,11)12)42-32(28)18-20-34-36(42)24-30(26-40(34)48)44(4,5)6/h13-26H,1-12H3/b14-13+
InChIKeyNVKKYSGNDMLJCR-BUHFOSPRSA-N
XLogP15.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.71
LogP ≤ 515.18
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 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene?
The IUPAC name of 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene (CID 11377722) is 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene.
What is the SMILES notation for 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene?
The canonical SMILES for 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene is CC(C)(C)c1cc(Br)c2ccc3c(/C=C/c4ccc(C(C)(C)C)c5c4ccc4c(Br)cc(C(C)(C)C)cc45)ccc(C(C)(C)C)c3c2c1.
What is the InChIKey of 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene?
The InChIKey is NVKKYSGNDMLJCR-BUHFOSPRSA-N. The full InChI is InChI=1S/C46H50Br2/c1-43(2,3)29-23-35-33(39(47)25-29)19-17-31-27(15-21-37(41(31)35)45(7,8)9)13-14-28-16-22-38(46(10,11)12)42-32(28)18-20-34-36(42)24-30(26-40(34)48)44(4,5)6/h13-26H,1-12H3/b14-13+.
What are the key properties of 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene?
1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene has a molecular weight of 762.71 g/mol, XLogP of 15.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene is sourced from PubChem (CID 11377722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).