7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran

C50H34O — CID 171420646

IUPAC7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran
SMILESC1=CC2Oc3c(ccc4ccccc34)C2C(c2c3ccccc3c(-c3cc4ccccc4c4cc(C5=CCCC=C5)ccc34)c3ccccc23)=C1
InChIInChI=1S/C50H34O/c1-2-13-31(14-3-1)33-26-27-37-44(29-33)35-17-6-5-16-34(35)30-45(37)48-40-21-10-8-19-38(40)47(39-20-9-11-22-41(39)48)42-23-12-24-46-49(42)43-28-25-32-15-4-7-18-36(32)50(43)51-46/h2,4-30,46,49H,1,3H2
InChIKeyDXLRASIAHWXAGB-UHFFFAOYSA-N
MW650.82 g/mol
LogP13.35
Rot. Bonds3

About 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran

7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran (PubChem CID 171420646) has the molecular formula C50H34O and a molecular weight of 650.82 g/mol. Its IUPAC name is 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran
PubChem CID171420646
Molecular FormulaC50H34O
Molecular Weight650.82 g/mol
Exact Mass650.26
IUPAC Name7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran
SMILESC1=CC2Oc3c(ccc4ccccc34)C2C(c2c3ccccc3c(-c3cc4ccccc4c4cc(C5=CCCC=C5)ccc34)c3ccccc23)=C1
InChIInChI=1S/C50H34O/c1-2-13-31(14-3-1)33-26-27-37-44(29-33)35-17-6-5-16-34(35)30-45(37)48-40-21-10-8-19-38(40)47(39-20-9-11-22-41(39)48)42-23-12-24-46-49(42)43-28-25-32-15-4-7-18-36(32)50(43)51-46/h2,4-30,46,49H,1,3H2
InChIKeyDXLRASIAHWXAGB-UHFFFAOYSA-N
XLogP13.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 513.35
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'}

Analyze 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 171420890
2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 167182202
9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88995291
2-cyclohexa-1,5-dien-1-ylnaphthalene;ethane
CID 144938588
6-N-cyclohexa-1,3-dien-1-yl-2-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-9,10-dinaphthalen-1-yl-2-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)anthracene-2,6-diamine
CID 89152667
2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole
CID 88904227
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(6-phenyl-4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 170013352
N-(4-cyclohexa-1,5-dien-1-ylphenyl)naphthalen-1-amine
CID 167190987
4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
CID 167274212
3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170261010
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684

Frequently Asked Questions

What is the IUPAC name of 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran?
The IUPAC name of 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran (CID 171420646) is 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran is C1=CC2Oc3c(ccc4ccccc34)C2C(c2c3ccccc3c(-c3cc4ccccc4c4cc(C5=CCCC=C5)ccc34)c3ccccc23)=C1.
What is the InChIKey of 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran?
The InChIKey is DXLRASIAHWXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34O/c1-2-13-31(14-3-1)33-26-27-37-44(29-33)35-17-6-5-16-34(35)30-45(37)48-40-21-10-8-19-38(40)47(39-20-9-11-22-41(39)48)42-23-12-24-46-49(42)43-28-25-32-15-4-7-18-36(32)50(43)51-46/h2,4-30,46,49H,1,3H2.
What are the key properties of 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran?
7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran has a molecular weight of 650.82 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 171420646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).