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

C42H26O — CID 170664023

IUPAC1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-13-28(14-3-1)40-37(25-24-36-31-16-10-11-21-38(31)43-42(36)40)41-34-19-8-6-17-32(34)39(33-18-7-9-20-35(33)41)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H/i10D,11D,16D,21D,24D,25D
InChIKeyKYPKYIKLCLKBHL-IUYPYYEJSA-N
MW552.71 g/mol
LogP12.05
Rot. Bonds3

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

1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran (PubChem CID 170664023) has the molecular formula C42H26O and a molecular weight of 552.71 g/mol. Its IUPAC name is 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran.

Molecular Properties

Compound Name1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
PubChem CID170664023
Molecular FormulaC42H26O
Molecular Weight552.71 g/mol
Exact Mass552.24
IUPAC Name1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-13-28(14-3-1)40-37(25-24-36-31-16-10-11-21-38(31)43-42(36)40)41-34-19-8-6-17-32(34)39(33-18-7-9-20-35(33)41)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H/i10D,11D,16D,21D,24D,25D
InChIKeyKYPKYIKLCLKBHL-IUYPYYEJSA-N
XLogP12.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170662454
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 176786276
1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 167405238
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 176786374
7,8,9,10-tetradeuterio-5-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 176840786
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653732
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
1,2,3,4,5,6-hexadeuterio-8-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653826
1,2,3,4,5,6,8,9,10-nonadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 166501671
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 166501767
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran?
The IUPAC name of 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran (CID 170664023) is 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran.
What is the SMILES notation for 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran?
The canonical SMILES for 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran?
The InChIKey is KYPKYIKLCLKBHL-IUYPYYEJSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-28(14-3-1)40-37(25-24-36-31-16-10-11-21-38(31)43-42(36)40)41-34-19-8-6-17-32(34)39(33-18-7-9-20-35(33)41)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H/i10D,11D,16D,21D,24D,25D.
What are the key properties of 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran?
1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran has a molecular weight of 552.71 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,8,9-hexadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran is sourced from PubChem (CID 170664023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).