3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran

C50H34O — CID 155205312

IUPAC3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran
SMILESCc1ccccc1-c1oc2cccc(-c3c4ccccc4c(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4ccccc34)c2c1C
InChIInChI=1S/C50H34O/c1-31-17-6-7-20-34(31)50-32(2)45-43(29-16-30-44(45)51-50)47-39-25-12-14-27-41(39)48(42-28-15-13-26-40(42)47)49-38-24-11-9-22-36(38)35-21-8-10-23-37(35)46(49)33-18-4-3-5-19-33/h3-30H,1-2H3
InChIKeyPCQMBCOSCWDBQB-UHFFFAOYSA-N
MW650.82 g/mol
LogP14.33
Rot. Bonds4

About 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran

3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran (PubChem CID 155205312) has the molecular formula C50H34O and a molecular weight of 650.82 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran
PubChem CID155205312
Molecular FormulaC50H34O
Molecular Weight650.82 g/mol
Exact Mass650.26
IUPAC Name3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran
SMILESCc1ccccc1-c1oc2cccc(-c3c4ccccc4c(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4ccccc34)c2c1C
InChIInChI=1S/C50H34O/c1-31-17-6-7-20-34(31)50-32(2)45-43(29-16-30-44(45)51-50)47-39-25-12-14-27-41(39)48(42-28-15-13-26-40(42)47)49-38-24-11-9-22-36(38)35-21-8-10-23-37(35)46(49)33-18-4-3-5-19-33/h3-30H,1-2H3
InChIKeyPCQMBCOSCWDBQB-UHFFFAOYSA-N
XLogP14.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran?
The IUPAC name of 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran (CID 155205312) is 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran is Cc1ccccc1-c1oc2cccc(-c3c4ccccc4c(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4ccccc34)c2c1C.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran?
The InChIKey is PCQMBCOSCWDBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34O/c1-31-17-6-7-20-34(31)50-32(2)45-43(29-16-30-44(45)51-50)47-39-25-12-14-27-41(39)48(42-28-15-13-26-40(42)47)49-38-24-11-9-22-36(38)35-21-8-10-23-37(35)46(49)33-18-4-3-5-19-33/h3-30H,1-2H3.
What are the key properties of 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran?
3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran has a molecular weight of 650.82 g/mol, XLogP of 14.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)-4-[10-(10-phenylphenanthren-9-yl)anthracen-9-yl]-1-benzofuran is sourced from PubChem (CID 155205312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).