2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol

C57H34O — CID 168827446

IUPAC2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c(O)c([2H])c3[2H])c3c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C57H34O/c58-44-24-22-43(23-25-44)57(42-10-2-1-3-11-42)51-32-40(45-26-16-38-14-12-34-6-4-8-36-18-30-49(45)55(38)53(34)36)20-28-47(51)48-29-21-41(33-52(48)57)46-27-17-39-15-13-35-7-5-9-37-19-31-50(46)56(39)54(35)37/h1-33,58H/i1D,2D,3D,10D,11D,20D,21D,22D,23D,24D,25D,28D,29D,32D,33D
InChIKeyQNSNVFUEKOVPEZ-FEJHDDTISA-N
MW749.99 g/mol
LogP14.88
Rot. Bonds4

About 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol

2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol (PubChem CID 168827446) has the molecular formula C57H34O and a molecular weight of 749.99 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol
PubChem CID168827446
Molecular FormulaC57H34O
Molecular Weight749.99 g/mol
Exact Mass749.36
IUPAC Name2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c(O)c([2H])c3[2H])c3c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C57H34O/c58-44-24-22-43(23-25-44)57(42-10-2-1-3-11-42)51-32-40(45-26-16-38-14-12-34-6-4-8-36-18-30-49(45)55(38)53(34)36)20-28-47(51)48-29-21-41(33-52(48)57)46-27-17-39-15-13-35-7-5-9-37-19-31-50(46)56(39)54(35)37/h1-33,58H/i1D,2D,3D,10D,11D,20D,21D,22D,23D,24D,25D,28D,29D,32D,33D
InChIKeyQNSNVFUEKOVPEZ-FEJHDDTISA-N
XLogP14.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.99
LogP ≤ 514.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019672
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
CID 166019550
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
7-[1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]-11-phenylbenzo[a]carbazole
CID 177127333
4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine
CID 171602895
1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 166019663
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol?
The IUPAC name of 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol (CID 168827446) is 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol is [2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c(O)c([2H])c3[2H])c3c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4ccc5ccc6cccc7ccc4c5c67)c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol?
The InChIKey is QNSNVFUEKOVPEZ-FEJHDDTISA-N. The full InChI is InChI=1S/C57H34O/c58-44-24-22-43(23-25-44)57(42-10-2-1-3-11-42)51-32-40(45-26-16-38-14-12-34-6-4-8-36-18-30-49(45)55(38)53(34)36)20-28-47(51)48-29-21-41(33-52(48)57)46-27-17-39-15-13-35-7-5-9-37-19-31-50(46)56(39)54(35)37/h1-33,58H/i1D,2D,3D,10D,11D,20D,21D,22D,23D,24D,25D,28D,29D,32D,33D.
What are the key properties of 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol?
2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol has a molecular weight of 749.99 g/mol, XLogP of 14.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol is sourced from PubChem (CID 168827446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).