3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene

C34H33Br — CID 142739231

IUPAC3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c3ccc(Br)cc3c3ccccc23)cc1
InChIInChI=1S/C34H33Br/c1-33(2,3)24-15-11-22(12-16-24)31-28-10-8-7-9-27(28)30-21-26(35)19-20-29(30)32(31)23-13-17-25(18-14-23)34(4,5)6/h7-21H,1-6H3
InChIKeyCLRZTIUVDQPAOK-UHFFFAOYSA-N
MW521.54 g/mol
LogP10.68
Rot. Bonds2

About 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene

3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene (PubChem CID 142739231) has the molecular formula C34H33Br and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene.

Molecular Properties

Compound Name3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
PubChem CID142739231
Molecular FormulaC34H33Br
Molecular Weight521.54 g/mol
Exact Mass520.18
IUPAC Name3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c3ccc(Br)cc3c3ccccc23)cc1
InChIInChI=1S/C34H33Br/c1-33(2,3)24-15-11-22(12-16-24)31-28-10-8-7-9-27(28)30-21-26(35)19-20-29(30)32(31)23-13-17-25(18-14-23)34(4,5)6/h7-21H,1-6H3
InChIKeyCLRZTIUVDQPAOK-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 510.68
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

3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
CID 142739228
5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 22935008
2-bromo-9,10-diphenylanthracene
CID 22247163
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
3-bromo-7,12-bis(4-tert-butylphenyl)benzo[k]fluoranthene
CID 67349188
11-tert-butyl-19-(4-tert-butylphenyl)-42-phenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8(13),9,11,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474165
3-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9H-fluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 89280568
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine
CID 177419978
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
4-[3,5-bis(4-tert-butylphenyl)phenyl]-9-(2,7-dibromo-9-methylfluoren-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 89280570

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene?
The IUPAC name of 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene (CID 142739231) is 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene.
What is the SMILES notation for 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene?
The canonical SMILES for 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c3ccc(Br)cc3c3ccccc23)cc1.
What is the InChIKey of 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene?
The InChIKey is CLRZTIUVDQPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Br/c1-33(2,3)24-15-11-22(12-16-24)31-28-10-8-7-9-27(28)30-21-26(35)19-20-29(30)32(31)23-13-17-25(18-14-23)34(4,5)6/h7-21H,1-6H3.
What are the key properties of 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene?
3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene has a molecular weight of 521.54 g/mol, XLogP of 10.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,10-bis(4-tert-butylphenyl)phenanthrene is sourced from PubChem (CID 142739231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).