4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C45H28O — CID 177126977

IUPAC4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILES[2H]c1c([2H])c([2H])c(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc32)c([2H])c1[2H]
InChIInChI=1S/C45H28O/c1-2-14-34(15-3-1)45(35-23-20-29-10-4-5-11-31(29)26-35)40-18-7-6-16-36(40)37-24-21-33(28-41(37)45)32-22-25-42-39(27-32)38-17-8-12-30-13-9-19-43(46-42)44(30)38/h1-28H/i1D,2D,3D,14D,15D
InChIKeyMSYYTPRVZXTHRE-IRYSBDQPSA-N
MW589.75 g/mol
LogP11.80
Rot. Bonds3

About 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 177126977) has the molecular formula C45H28O and a molecular weight of 589.75 g/mol. Its IUPAC name is 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID177126977
Molecular FormulaC45H28O
Molecular Weight589.75 g/mol
Exact Mass589.25
IUPAC Name4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILES[2H]c1c([2H])c([2H])c(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc32)c([2H])c1[2H]
InChIInChI=1S/C45H28O/c1-2-14-34(15-3-1)45(35-23-20-29-10-4-5-11-31(29)26-35)40-18-7-6-16-36(40)37-24-21-33(28-41(37)45)32-22-25-42-39(27-32)38-17-8-12-30-13-9-19-43(46-42)44(30)38/h1-28H/i1D,2D,3D,14D,15D
InChIKeyMSYYTPRVZXTHRE-IRYSBDQPSA-N
XLogP11.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(9-dibenzofuran-2-yl-9-phenylfluoren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170050139
2,9,9-trinaphthalen-2-ylfluorene
CID 144772576
4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 177127617
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031270
4-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015453
N-[4-(3,4-diphenylphenyl)phenyl]-N-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9,9-diphenylfluoren-2-amine
CID 174307923
4-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170025175
10,18-bis(9,9'-spirobi[fluorene]-2-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 122629683
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170014946
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171046100
9,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]fluoren-2-amine
CID 171452671
9,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]fluoren-2-amine
CID 171452610

Frequently Asked Questions

What is the IUPAC name of 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 177126977) is 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is [2H]c1c([2H])c([2H])c(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc32)c([2H])c1[2H].
What is the InChIKey of 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is MSYYTPRVZXTHRE-IRYSBDQPSA-N. The full InChI is InChI=1S/C45H28O/c1-2-14-34(15-3-1)45(35-23-20-29-10-4-5-11-31(29)26-35)40-18-7-6-16-36(40)37-24-21-33(28-41(37)45)32-22-25-42-39(27-32)38-17-8-12-30-13-9-19-43(46-42)44(30)38/h1-28H/i1D,2D,3D,14D,15D.
What are the key properties of 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 589.75 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-naphthalen-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 177126977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).