1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran

C52H32O — CID 167405866

IUPAC1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c(-c3c([2H])c([2H])c4c(oc5c([2H])c(-c6ccccc6)c([2H])c([2H])c54)c3[2H])c2c1[2H]
InChIInChI=1S/C52H32O/c1-2-13-33(14-3-1)35-25-27-41-42-28-26-36(32-50(42)53-49(41)31-35)38-29-30-48(40-19-7-6-18-39(38)40)52-46-22-10-8-20-44(46)51(45-21-9-11-23-47(45)52)43-24-12-16-34-15-4-5-17-37(34)43/h1-32H/i6D,7D,18D,19D,25D,26D,27D,28D,29D,30D,31D,32D
InChIKeyGKHHAWCCLSCWMR-ZJPXKPKZSA-N
MW684.90 g/mol
LogP14.87
Rot. Bonds4

About 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran

1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran (PubChem CID 167405866) has the molecular formula C52H32O and a molecular weight of 684.90 g/mol. Its IUPAC name is 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran
PubChem CID167405866
Molecular FormulaC52H32O
Molecular Weight684.90 g/mol
Exact Mass684.32
IUPAC Name1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c(-c3c([2H])c([2H])c4c(oc5c([2H])c(-c6ccccc6)c([2H])c([2H])c54)c3[2H])c2c1[2H]
InChIInChI=1S/C52H32O/c1-2-13-33(14-3-1)35-25-27-41-42-28-26-36(32-50(42)53-49(41)31-35)38-29-30-48(40-19-7-6-18-39(38)40)52-46-22-10-8-20-44(46)51(45-21-9-11-23-47(45)52)43-24-12-16-34-15-4-5-17-37(34)43/h1-32H/i6D,7D,18D,19D,25D,26D,27D,28D,29D,30D,31D,32D
InChIKeyGKHHAWCCLSCWMR-ZJPXKPKZSA-N
XLogP14.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran with MolForge

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Related Compounds

1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167406955
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene
CID 155641816
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,2,3,4,6,8,9-heptadeuterio-7-[10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 170662504
1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 159976041
1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170662894
7-[2,3,5,6,7,8-hexadeuterio-4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
CID 167406489
1,2,4,6,8,9-hexadeuterio-3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405497
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene
CID 155641892
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran?
The IUPAC name of 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran (CID 167405866) is 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran?
The canonical SMILES for 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c(-c3c([2H])c([2H])c4c(oc5c([2H])c(-c6ccccc6)c([2H])c([2H])c54)c3[2H])c2c1[2H].
What is the InChIKey of 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran?
The InChIKey is GKHHAWCCLSCWMR-ZJPXKPKZSA-N. The full InChI is InChI=1S/C52H32O/c1-2-13-33(14-3-1)35-25-27-41-42-28-26-36(32-50(42)53-49(41)31-35)38-29-30-48(40-19-7-6-18-39(38)40)52-46-22-10-8-20-44(46)51(45-21-9-11-23-47(45)52)43-24-12-16-34-15-4-5-17-37(34)43/h1-32H/i6D,7D,18D,19D,25D,26D,27D,28D,29D,30D,31D,32D.
What are the key properties of 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran?
1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran has a molecular weight of 684.90 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,8,9-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 167405866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).