1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 176841131

IUPAC1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)c6ccccc56)c4)c3oc21
InChIInChI=1S/C48H30O/c1-2-12-31(13-3-1)32-24-26-34(27-25-32)45-39-18-6-8-20-41(39)46(42-21-9-7-19-40(42)45)36-16-10-15-35(30-36)38-22-11-23-43-44-29-28-33-14-4-5-17-37(33)47(44)49-48(38)43/h1-30H/i4D,5D,14D,17D,28D,29D
InChIKeySEGQGQZDDQRARC-BFXKPOSVSA-N
MW628.80 g/mol
LogP13.71
Rot. Bonds4

About 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 176841131) has the molecular formula C48H30O and a molecular weight of 628.80 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID176841131
Molecular FormulaC48H30O
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Name1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)c6ccccc56)c4)c3oc21
InChIInChI=1S/C48H30O/c1-2-12-31(13-3-1)32-24-26-34(27-25-32)45-39-18-6-8-20-41(39)46(42-21-9-7-19-40(42)45)36-16-10-15-35(30-36)38-22-11-23-43-44-29-28-33-14-4-5-17-37(33)47(44)49-48(38)43/h1-30H/i4D,5D,14D,17D,28D,29D
InChIKeySEGQGQZDDQRARC-BFXKPOSVSA-N
XLogP13.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 513.71
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

7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 176841156
5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 176841003
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 170653880
2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170663097
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 176841146
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406783
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499
1,2,3,4,5,6-hexadeuterio-8-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653826
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)dibenzofuran
CID 58262014

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (CID 176841131) is 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cccc(-c4cccc(-c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)c6ccccc56)c4)c3oc21.
What is the InChIKey of 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is SEGQGQZDDQRARC-BFXKPOSVSA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-24-26-34(27-25-32)45-39-18-6-8-20-41(39)46(42-21-9-7-19-40(42)45)36-16-10-15-35(30-36)38-22-11-23-43-44-29-28-33-14-4-5-17-37(33)47(44)49-48(38)43/h1-30H/i4D,5D,14D,17D,28D,29D.
What are the key properties of 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 628.80 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176841131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).