4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran

C108H72O2 — CID 165067918

IUPAC4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4c(-c5cccc6c5oc5c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc56)cccc4c4c(C(C)(C)C)cccc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2ccc(-c4ccc5c(c4)cc(-c4c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc46)c4ccccc45)cc23)c([2H])c1[2H]
InChIInChI=1S/C56H40O.C52H32O/c1-56(2,3)50-33-17-29-44-49(52-41-24-12-10-22-39(41)51(36-20-8-5-9-21-36)40-23-11-13-25-42(40)52)34-48-38(27-15-28-43(48)53(44)50)45-30-16-32-47-46-31-14-26-37(54(46)57-55(45)47)35-18-6-4-7-19-35;1-3-13-33(14-4-1)37-24-27-42-47-30-36(25-28-49(47)53-50(42)32-37)35-23-26-39-38(29-35)31-48(41-18-8-7-17-40(39)41)52-45-21-11-9-19-43(45)51(34-15-5-2-6-16-34)44-20-10-12-22-46(44)52/h4-34H,1-3H3;1-32H/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeySGRTWMUYAQOZEZ-WRIFWQGQSA-N
MW1421.88 g/mol
LogP31.03
Rot. Bonds8

About 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran

4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran (PubChem CID 165067918) has the molecular formula C108H72O2 and a molecular weight of 1421.88 g/mol. Its IUPAC name is 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran.

Molecular Properties

Compound Name4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran
PubChem CID165067918
Molecular FormulaC108H72O2
Molecular Weight1421.88 g/mol
Exact Mass1420.68
IUPAC Name4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4c(-c5cccc6c5oc5c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc56)cccc4c4c(C(C)(C)C)cccc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2ccc(-c4ccc5c(c4)cc(-c4c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc46)c4ccccc45)cc23)c([2H])c1[2H]
InChIInChI=1S/C56H40O.C52H32O/c1-56(2,3)50-33-17-29-44-49(52-41-24-12-10-22-39(41)51(36-20-8-5-9-21-36)40-23-11-13-25-42(40)52)34-48-38(27-15-28-43(48)53(44)50)45-30-16-32-47-46-31-14-26-37(54(46)57-55(45)47)35-18-6-4-7-19-35;1-3-13-33(14-4-1)37-24-27-42-47-30-36(25-28-49(47)53-50(42)32-37)35-23-26-39-38(29-35)31-48(41-18-8-7-17-40(39)41)52-45-21-11-9-19-43(45)51(34-15-5-2-6-16-34)44-20-10-12-22-46(44)52/h4-34H,1-3H3;1-32H/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
InChIKeySGRTWMUYAQOZEZ-WRIFWQGQSA-N
XLogP31.03
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.88
LogP ≤ 531.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran with MolForge

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Related Compounds

6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888
2-tert-butyl-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran;6-tert-butyl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran;methane;1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran;2-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran;2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-6-phenyldibenzofuran;2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran;2-[4-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]phenyl]dibenzofuran
CID 158198714
2-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662080
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran
CID 165005404
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499
4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 162015927
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-[2,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653989
2-naphthalen-2-yl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406300
6-naphthalen-2-yl-3-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167407103

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran?
The IUPAC name of 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran (CID 165067918) is 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran.
What is the SMILES notation for 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran?
The canonical SMILES for 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4c(-c5cccc6c5oc5c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc56)cccc4c4c(C(C)(C)C)cccc34)c3ccccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2ccc(-c4ccc5c(c4)cc(-c4c6ccccc6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc46)c4ccccc45)cc23)c([2H])c1[2H].
What is the InChIKey of 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran?
The InChIKey is SGRTWMUYAQOZEZ-WRIFWQGQSA-N. The full InChI is InChI=1S/C56H40O.C52H32O/c1-56(2,3)50-33-17-29-44-49(52-41-24-12-10-22-39(41)51(36-20-8-5-9-21-36)40-23-11-13-25-42(40)52)34-48-38(27-15-28-43(48)53(44)50)45-30-16-32-47-46-31-14-26-37(54(46)57-55(45)47)35-18-6-4-7-19-35;1-3-13-33(14-4-1)37-24-27-42-47-30-36(25-28-49(47)53-50(42)32-37)35-23-26-39-38(29-35)31-48(41-18-8-7-17-40(39)41)52-45-21-11-9-19-43(45)51(34-15-5-2-6-16-34)44-20-10-12-22-46(44)52/h4-34H,1-3H3;1-32H/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D;1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.
What are the key properties of 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran?
4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran has a molecular weight of 1421.88 g/mol, XLogP of 31.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-[9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-2-yl]dibenzofuran is sourced from PubChem (CID 165067918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).