6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 176840874

IUPAC6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(oc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)cc7)c7ccccc67)cc5)ccc43)c([2H])c2c1[2H]
InChIInChI=1S/C48H30O/c1-2-10-31(11-3-1)32-18-22-34(23-19-32)47-40-14-6-8-16-42(40)48(43-17-9-7-15-41(43)47)35-24-20-33(21-25-35)38-26-27-39-44-28-36-12-4-5-13-37(36)29-46(44)49-45(39)30-38/h1-30H/i4D,5D,12D,13D,28D,29D
InChIKeyQVQHKXWAQTYYQR-WXXCBTCGSA-N
MW628.80 g/mol
LogP13.71
Rot. Bonds4

About 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 176840874) has the molecular formula C48H30O and a molecular weight of 628.80 g/mol. Its IUPAC name is 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID176840874
Molecular FormulaC48H30O
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Name6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(oc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)cc7)c7ccccc67)cc5)ccc43)c([2H])c2c1[2H]
InChIInChI=1S/C48H30O/c1-2-10-31(11-3-1)32-18-22-34(23-19-32)47-40-14-6-8-16-42(40)48(43-17-9-7-15-41(43)47)35-24-20-33(21-25-35)38-26-27-39-44-28-36-12-4-5-13-37(36)29-46(44)49-45(39)30-38/h1-30H/i4D,5D,12D,13D,28D,29D
InChIKeyQVQHKXWAQTYYQR-WXXCBTCGSA-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

3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405569
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
1,2,4,6,7,8,9,10,11-nonadeuterio-3-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663440
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664306
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-7-phenyldibenzofuran
CID 165169699
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 156625011
6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 176841076
9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170662421
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663780
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664428

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (CID 176840874) is 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(oc4cc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)cc7)c7ccccc67)cc5)ccc43)c([2H])c2c1[2H].
What is the InChIKey of 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is QVQHKXWAQTYYQR-WXXCBTCGSA-N. The full InChI is InChI=1S/C48H30O/c1-2-10-31(11-3-1)32-18-22-34(23-19-32)47-40-14-6-8-16-42(40)48(43-17-9-7-15-41(43)47)35-24-20-33(21-25-35)38-26-27-39-44-28-36-12-4-5-13-37(36)29-46(44)49-45(39)30-38/h1-30H/i4D,5D,12D,13D,28D,29D.
What are the key properties of 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-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 6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 176840874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).