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

C42H26O — CID 170664428

IUPAC1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)31-16-6-7-17-32(31)42-35-20-10-8-18-33(35)41(34-19-9-11-21-36(34)42)30-22-23-39-37(25-30)38-24-28-14-4-5-15-29(28)26-40(38)43-39/h1-26H/i4D,5D,14D,15D,22D,23D,24D,25D,26D
InChIKeyAETGDTODNWFQMC-KPELVTNMSA-N
MW555.72 g/mol
LogP12.05
Rot. Bonds3

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170664428) has the molecular formula C42H26O and a molecular weight of 555.72 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170664428
Molecular FormulaC42H26O
Molecular Weight555.72 g/mol
Exact Mass555.25
IUPAC Name1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c(-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-27(13-3-1)31-16-6-7-17-32(31)42-35-20-10-8-18-33(35)41(34-19-9-11-21-36(34)42)30-22-23-39-37(25-30)38-24-28-14-4-5-15-29(28)26-40(38)43-39/h1-26H/i4D,5D,14D,15D,22D,23D,24D,25D,26D
InChIKeyAETGDTODNWFQMC-KPELVTNMSA-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 ≤ 500555.72
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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664306
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473565
1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1,3,4,6,7,8,9,10,11-nonadeuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 159976041
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663753
1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662464
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,3,4,6,7,8-hexadeuterio-2-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-9-phenyldibenzofuran
CID 170662795
1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170663767
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170662386
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 164836170

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 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) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c(-c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].
What is the InChIKey of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is AETGDTODNWFQMC-KPELVTNMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)31-16-6-7-17-32(31)42-35-20-10-8-18-33(35)41(34-19-9-11-21-36(34)42)30-22-23-39-37(25-30)38-24-28-14-4-5-15-29(28)26-40(38)43-39/h1-26H/i4D,5D,14D,15D,22D,23D,24D,25D,26D.
What are the key properties of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 555.72 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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).