3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene

C46H40Br2 — CID 142739228

IUPAC3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
SMILESCC(C)(C)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)c4ccc(Br)cc4c4cc(Br)ccc34)cc2)cc1
InChIInChI=1S/C46H40Br2/c1-45(2,3)35-19-15-31(16-20-35)29-7-11-33(12-8-29)43-39-25-23-37(47)27-41(39)42-28-38(48)24-26-40(42)44(43)34-13-9-30(10-14-34)32-17-21-36(22-18-32)46(4,5)6/h7-28H,1-6H3
InChIKeyJAEUWRQBGHQOBT-UHFFFAOYSA-N
MW752.63 g/mol
LogP14.78
Rot. Bonds4

About 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene

3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene (PubChem CID 142739228) has the molecular formula C46H40Br2 and a molecular weight of 752.63 g/mol. Its IUPAC name is 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene.

Molecular Properties

Compound Name3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
PubChem CID142739228
Molecular FormulaC46H40Br2
Molecular Weight752.63 g/mol
Exact Mass750.15
IUPAC Name3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
SMILESCC(C)(C)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)c4ccc(Br)cc4c4cc(Br)ccc34)cc2)cc1
InChIInChI=1S/C46H40Br2/c1-45(2,3)35-19-15-31(16-20-35)29-7-11-33(12-8-29)43-39-25-23-37(47)27-41(39)42-28-38(48)24-26-40(42)44(43)34-13-9-30(10-14-34)32-17-21-36(22-18-32)46(4,5)6/h7-28H,1-6H3
InChIKeyJAEUWRQBGHQOBT-UHFFFAOYSA-N
XLogP14.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.63
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
CID 142739231
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 67335182
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 89280568
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
7-bromo-2-(4-tert-butylphenyl)benzo[e][1]benzofuran
CID 132507585
4-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9-methylfluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 89280570
2-bromo-9,10-diphenylanthracene
CID 22247163
3-bromo-7-tert-butyldibenzofuran
CID 134401866
4-[10-(4-aminophenyl)-2,6-ditert-butylanthracen-9-yl]aniline
CID 144640366
9-bromo-2-tert-butylbenzo[c]chromen-6-one
CID 102428910

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene?
The IUPAC name of 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene (CID 142739228) is 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene.
What is the SMILES notation for 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene?
The canonical SMILES for 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene is CC(C)(C)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)c4ccc(Br)cc4c4cc(Br)ccc34)cc2)cc1.
What is the InChIKey of 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene?
The InChIKey is JAEUWRQBGHQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Br2/c1-45(2,3)35-19-15-31(16-20-35)29-7-11-33(12-8-29)43-39-25-23-37(47)27-41(39)42-28-38(48)24-26-40(42)44(43)34-13-9-30(10-14-34)32-17-21-36(22-18-32)46(4,5)6/h7-28H,1-6H3.
What are the key properties of 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene?
3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene has a molecular weight of 752.63 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene is sourced from PubChem (CID 142739228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).