6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran

C47H34O — CID 163438579

IUPAC6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran
SMILESCC1(c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2)C2=C(C=C3C=CC=CC31)C1C=CC=CC1O2
InChIInChI=1S/C47H34O/c1-47(42-26-10-3-15-31(42)29-41-35-20-9-11-27-43(35)48-46(41)47)33-18-12-17-32(28-33)44-37-21-5-7-23-39(37)45(40-24-8-6-22-38(40)44)36-25-13-16-30-14-2-4-19-34(30)36/h2-29,35,42-43H,1H3
InChIKeyAWPMSFJIAQBXCI-UHFFFAOYSA-N
MW614.79 g/mol
LogP11.82
Rot. Bonds3

About 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran

6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran (PubChem CID 163438579) has the molecular formula C47H34O and a molecular weight of 614.79 g/mol. Its IUPAC name is 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran
PubChem CID163438579
Molecular FormulaC47H34O
Molecular Weight614.79 g/mol
Exact Mass614.26
IUPAC Name6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran
SMILESCC1(c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2)C2=C(C=C3C=CC=CC31)C1C=CC=CC1O2
InChIInChI=1S/C47H34O/c1-47(42-26-10-3-15-31(42)29-41-35-20-9-11-27-43(35)48-46(41)47)33-18-12-17-32(28-33)44-37-21-5-7-23-39(37)45(40-24-8-6-22-38(40)44)36-25-13-16-30-14-2-4-19-34(30)36/h2-29,35,42-43H,1H3
InChIKeyAWPMSFJIAQBXCI-UHFFFAOYSA-N
XLogP11.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.82
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran?
The IUPAC name of 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran (CID 163438579) is 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran is CC1(c2cccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c2)C2=C(C=C3C=CC=CC31)C1C=CC=CC1O2.
What is the InChIKey of 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran?
The InChIKey is AWPMSFJIAQBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34O/c1-47(42-26-10-3-15-31(42)29-41-35-20-9-11-27-43(35)48-46(41)47)33-18-12-17-32(28-33)44-37-21-5-7-23-39(37)45(40-24-8-6-22-38(40)44)36-25-13-16-30-14-2-4-19-34(30)36/h2-29,35,42-43H,1H3.
What are the key properties of 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran?
6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran has a molecular weight of 614.79 g/mol, XLogP of 11.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6a,11b-dihydro-4aH-naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 163438579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).