5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran

C60H38O — CID 176841003

IUPAC5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c2c3cc(-c4cccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)c4)cc(-c4ccc(-c5ccccc5)cc4)c3oc2c2ccccc12
InChIInChI=1S/C60H38O/c1-3-15-39(16-4-1)41-29-31-43(32-30-41)55-37-48(38-56-54-34-33-42-19-7-8-24-49(42)59(54)61-60(55)56)45-21-14-23-47(36-45)58-52-27-11-9-25-50(52)57(51-26-10-12-28-53(51)58)46-22-13-20-44(35-46)40-17-5-2-6-18-40/h1-38H/i33D,34D
InChIKeySNDMCQNDFVGJIX-CUYYHCRDSA-N
MW776.98 g/mol
LogP17.05
Rot. Bonds6

About 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran

5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 176841003) has the molecular formula C60H38O and a molecular weight of 776.98 g/mol. Its IUPAC name is 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
PubChem CID176841003
Molecular FormulaC60H38O
Molecular Weight776.98 g/mol
Exact Mass776.30
IUPAC Name5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
SMILES[2H]c1c([2H])c2c3cc(-c4cccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)c4)cc(-c4ccc(-c5ccccc5)cc4)c3oc2c2ccccc12
InChIInChI=1S/C60H38O/c1-3-15-39(16-4-1)41-29-31-43(32-30-41)55-37-48(38-56-54-34-33-42-19-7-8-24-49(42)59(54)61-60(55)56)45-21-14-23-47(36-45)58-52-27-11-9-25-50(52)57(51-26-10-12-28-53(51)58)46-22-13-20-44(35-46)40-17-5-2-6-18-40/h1-38H/i33D,34D
InChIKeySNDMCQNDFVGJIX-CUYYHCRDSA-N
XLogP17.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 517.05
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

1,2,3,4,5,6-hexadeuterio-10-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 176841131
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)dibenzofuran
CID 58262014
7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 176841156
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653348
9-phenyl-10-[6-(4-phenylphenyl)-8-[4-(3-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837417
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
2,4-diphenyl-6-[4-[8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 164838394
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153436430
9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
2-[3-(6,8-diphenyldibenzofuran-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164838374
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463

Frequently Asked Questions

What is the IUPAC name of 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (CID 176841003) is 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c2c3cc(-c4cccc(-c5c6ccccc6c(-c6cccc(-c7ccccc7)c6)c6ccccc56)c4)cc(-c4ccc(-c5ccccc5)cc4)c3oc2c2ccccc12.
What is the InChIKey of 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
The InChIKey is SNDMCQNDFVGJIX-CUYYHCRDSA-N. The full InChI is InChI=1S/C60H38O/c1-3-15-39(16-4-1)41-29-31-43(32-30-41)55-37-48(38-56-54-34-33-42-19-7-8-24-49(42)59(54)61-60(55)56)45-21-14-23-47(36-45)58-52-27-11-9-25-50(52)57(51-26-10-12-28-53(51)58)46-22-13-20-44(35-46)40-17-5-2-6-18-40/h1-38H/i33D,34D.
What are the key properties of 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?
5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 776.98 g/mol, XLogP of 17.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dideuterio-10-(4-phenylphenyl)-8-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176841003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).