7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran

C47H28O — CID 169035189

IUPAC7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran
SMILES[2H]c1c([2H])c2ccc(-c3ccc4oc5c6c(ccc5c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)c3c([2H])c([2H])c4cccc1c4c23
InChIInChI=1S/C47H28O/c1-3-12-33(13-4-1)47(34-14-5-2-6-15-34)40-17-8-7-16-38(40)45-41(47)26-25-37-39-28-32(22-27-42(39)48-46(37)45)35-23-20-31-19-18-29-10-9-11-30-21-24-36(35)44(31)43(29)30/h1-28H/i18D,19D,21D,24D
InChIKeyXDOJQVMWWQZRMG-UEBMTVLISA-N
MW612.76 g/mol
LogP12.51
Rot. Bonds3

About 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran

7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran (PubChem CID 169035189) has the molecular formula C47H28O and a molecular weight of 612.76 g/mol. Its IUPAC name is 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran.

Molecular Properties

Compound Name7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran
PubChem CID169035189
Molecular FormulaC47H28O
Molecular Weight612.76 g/mol
Exact Mass612.24
IUPAC Name7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran
SMILES[2H]c1c([2H])c2ccc(-c3ccc4oc5c6c(ccc5c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)c3c([2H])c([2H])c4cccc1c4c23
InChIInChI=1S/C47H28O/c1-3-12-33(13-4-1)47(34-14-5-2-6-15-34)40-17-8-7-16-38(40)45-41(47)26-25-37-39-28-32(22-27-42(39)48-46(37)45)35-23-20-31-19-18-29-10-9-11-30-21-24-36(35)44(31)43(29)30/h1-28H/i18D,19D,21D,24D
InChIKeyXDOJQVMWWQZRMG-UEBMTVLISA-N
XLogP12.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
3-bromo-6-(7,7-diphenylbenzo[c]fluoren-2-yl)dibenzofuran
CID 155318563
3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran
CID 176742443
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
8-(6-naphtho[1,2-b][1]benzofuran-8-yl-11,11-diphenylbenzo[a]fluoren-9-yl)naphtho[1,2-b][1]benzofuran
CID 166034299
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
2-(12,12-diphenylfluoreno[1,2-b][1]benzofuran-8-yl)-4,6-diphenylquinazoline
CID 130233123
N-[2-naphtho[1,2-b][1]benzofuran-8-yl-3-(4-phenylphenyl)phenyl]-9,9-diphenyl-N-(4-phenylnaphthalen-1-yl)fluoren-2-amine
CID 170666026
2-(9,9-diphenylfluoren-2-yl)-4-(4-naphtho[1,2-b][1]benzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 161426353
N-(4-dibenzofuran-2-ylphenyl)-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 166939322

Frequently Asked Questions

What is the IUPAC name of 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran?
The IUPAC name of 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran (CID 169035189) is 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran.
What is the SMILES notation for 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran?
The canonical SMILES for 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran is [2H]c1c([2H])c2ccc(-c3ccc4oc5c6c(ccc5c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)c3c([2H])c([2H])c4cccc1c4c23.
What is the InChIKey of 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran?
The InChIKey is XDOJQVMWWQZRMG-UEBMTVLISA-N. The full InChI is InChI=1S/C47H28O/c1-3-12-33(13-4-1)47(34-14-5-2-6-15-34)40-17-8-7-16-38(40)45-41(47)26-25-37-39-28-32(22-27-42(39)48-46(37)45)35-23-20-31-19-18-29-10-9-11-30-21-24-36(35)44(31)43(29)30/h1-28H/i18D,19D,21D,24D.
What are the key properties of 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran?
7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran has a molecular weight of 612.76 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diphenyl-3-(4,5,9,10-tetradeuteriopyren-1-yl)fluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 169035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).