9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol

C29H19BrO — CID 164970165

IUPAC9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2C2(O)c3cc(Br)ccc3-c3cccc4cccc2c34)c([2H])c1[2H]
InChIInChI=1S/C29H19BrO/c30-21-16-17-23-24-13-6-10-20-11-7-15-26(28(20)24)29(31,27(23)18-21)25-14-5-4-12-22(25)19-8-2-1-3-9-19/h1-18,31H/i1D,2D,3D,8D,9D
InChIKeyMQFDSZNTWKAIKD-NWCULCSXSA-N
MW468.40 g/mol
LogP7.53
Rot. Bonds2

About 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol

9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol (PubChem CID 164970165) has the molecular formula C29H19BrO and a molecular weight of 468.40 g/mol. Its IUPAC name is 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol.

Molecular Properties

Compound Name9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol
PubChem CID164970165
Molecular FormulaC29H19BrO
Molecular Weight468.40 g/mol
Exact Mass467.09
IUPAC Name9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2C2(O)c3cc(Br)ccc3-c3cccc4cccc2c34)c([2H])c1[2H]
InChIInChI=1S/C29H19BrO/c30-21-16-17-23-24-13-6-10-20-11-7-15-26(28(20)24)29(31,27(23)18-21)25-14-5-4-12-22(25)19-8-2-1-3-9-19/h1-18,31H/i1D,2D,3D,8D,9D
InChIKeyMQFDSZNTWKAIKD-NWCULCSXSA-N
XLogP7.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

9-bromo-7-(8-phenylnaphthalen-1-yl)benzo[a]phenalen-7-ol
CID 176723096
2-bromo-9-[8-(4-phenylphenyl)naphthalen-1-yl]fluoren-9-ol
CID 164732104
11-bromo-14-(2-phenanthren-9-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463599
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
10-bromo-14-(2-naphthalen-1-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463591
2-bromo-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluorene
CID 177098978
9-[2-(1-benzofuran-2-yl)phenyl]-2-bromofluoren-9-ol
CID 134529564
11-bromo-14-(2-dibenzofuran-4-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463559
11-bromo-14-(2-dibenzofuran-3-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463554
5,9-dibromo-7-(2-phenylphenyl)benzo[c]fluoren-7-ol
CID 159840837
2-bromo-7-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenylfluorene
CID 177098953
3-bromo-7-[2-(4-phenylphenyl)phenyl]benzo[b]phenalen-7-ol
CID 164732050

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol?
The IUPAC name of 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol (CID 164970165) is 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol.
What is the SMILES notation for 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol?
The canonical SMILES for 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol is [2H]c1c([2H])c([2H])c(-c2ccccc2C2(O)c3cc(Br)ccc3-c3cccc4cccc2c34)c([2H])c1[2H].
What is the InChIKey of 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol?
The InChIKey is MQFDSZNTWKAIKD-NWCULCSXSA-N. The full InChI is InChI=1S/C29H19BrO/c30-21-16-17-23-24-13-6-10-20-11-7-15-26(28(20)24)29(31,27(23)18-21)25-14-5-4-12-22(25)19-8-2-1-3-9-19/h1-18,31H/i1D,2D,3D,8D,9D.
What are the key properties of 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol?
9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol has a molecular weight of 468.40 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]phenalen-7-ol is sourced from PubChem (CID 164970165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).