8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran

C42H26O — CID 170661749

IUPAC8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc5oc6cccc(-c7ccccc7)c6c5c4)c4ccccc34)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-28(13-3-1)32-19-10-20-39-42(32)37-26-31(23-24-38(37)43-39)41-35-17-8-6-15-33(35)40(34-16-7-9-18-36(34)41)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i4D,5D,11D,14D,21D,22D,25D
InChIKeyAPMMNXXXBBNNBR-IAEGKBIWSA-N
MW553.71 g/mol
LogP12.05
Rot. Bonds3

About 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran

8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran (PubChem CID 170661749) has the molecular formula C42H26O and a molecular weight of 553.71 g/mol. Its IUPAC name is 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran.

Molecular Properties

Compound Name8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
PubChem CID170661749
Molecular FormulaC42H26O
Molecular Weight553.71 g/mol
Exact Mass553.24
IUPAC Name8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc5oc6cccc(-c7ccccc7)c6c5c4)c4ccccc34)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-28(13-3-1)32-19-10-20-39-42(32)37-26-31(23-24-38(37)43-39)41-35-17-8-6-15-33(35)40(34-16-7-9-18-36(34)41)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i4D,5D,11D,14D,21D,22D,25D
InChIKeyAPMMNXXXBBNNBR-IAEGKBIWSA-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 ≤ 500553.71
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 164779699
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170662461
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 167406995
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473697
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-1-naphthalen-1-yldibenzofuran
CID 167407021
8-naphthalen-1-yl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405730
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170941903
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170662331
8-naphthalen-1-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407345

Frequently Asked Questions

What is the IUPAC name of 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran?
The IUPAC name of 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran (CID 170661749) is 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran.
What is the SMILES notation for 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran?
The canonical SMILES for 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc5oc6cccc(-c7ccccc7)c6c5c4)c4ccccc34)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran?
The InChIKey is APMMNXXXBBNNBR-IAEGKBIWSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-28(13-3-1)32-19-10-20-39-42(32)37-26-31(23-24-38(37)43-39)41-35-17-8-6-15-33(35)40(34-16-7-9-18-36(34)41)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i4D,5D,11D,14D,21D,22D,25D.
What are the key properties of 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran?
8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran has a molecular weight of 553.71 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 8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran is sourced from PubChem (CID 170661749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).