4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C42H32O — CID 170042176

IUPAC4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESC1=CC(c2c3ccccc3c(C3=CCC(C4C=C5C(=CC4)Oc4cccc6cccc5c46)C=C3)c3ccccc23)=CCC1
InChIInChI=1S/C42H32O/c1-2-10-28(11-3-1)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)30-22-20-27(21-23-30)31-24-25-38-37(26-31)36-18-8-12-29-13-9-19-39(43-38)42(29)36/h2,4-20,22-23,25-27,31H,1,3,21,24H2
InChIKeySJZGDKUXYJVGBC-UHFFFAOYSA-N
MW552.72 g/mol
LogP11.22
Rot. Bonds3

About 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (PubChem CID 170042176) has the molecular formula C42H32O and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.

Molecular Properties

Compound Name4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID170042176
Molecular FormulaC42H32O
Molecular Weight552.72 g/mol
Exact Mass552.25
IUPAC Name4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESC1=CC(c2c3ccccc3c(C3=CCC(C4C=C5C(=CC4)Oc4cccc6cccc5c46)C=C3)c3ccccc23)=CCC1
InChIInChI=1S/C42H32O/c1-2-10-28(11-3-1)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)30-22-20-27(21-23-30)31-24-25-38-37(26-31)36-18-8-12-29-13-9-19-39(43-38)42(29)36/h2,4-20,22-23,25-27,31H,1,3,21,24H2
InChIKeySJZGDKUXYJVGBC-UHFFFAOYSA-N
XLogP11.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene with MolForge

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Related Compounds

2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 171420890
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
2-cyclohexa-1,5-dien-1-yl-4-naphthalen-2-yl-6-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 170144747
N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
CID 167133887
2-cyclohexa-1,5-dien-1-yl-4-naphthalen-2-yl-6-(6-naphtho[2,3-b][1]benzofuran-1-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167181703
2,6-bis(4-methylphenyl)-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)pyridine;2-cyclohexa-1,5-dien-1-yl-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-(3-phenylphenyl)pyridine;2,6-dinaphthalen-2-yl-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)pyridine
CID 167626647
1-[10-(4,4a,5,6,7,8-hexahydronaphthalen-1-yl)-3,4-dihydroanthracen-9-yl]-6-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)dibenzofuran
CID 163499660
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 167183007
2-cyclohexa-1,5-dien-1-yl-4-(7-dibenzofuran-1-ylnaphthalen-2-yl)-6-(4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
CID 167008419
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-4-yl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170230121
4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 176590417

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The IUPAC name of 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 170042176) is 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.
What is the SMILES notation for 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The canonical SMILES for 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is C1=CC(c2c3ccccc3c(C3=CCC(C4C=C5C(=CC4)Oc4cccc6cccc5c46)C=C3)c3ccccc23)=CCC1.
What is the InChIKey of 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The InChIKey is SJZGDKUXYJVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O/c1-2-10-28(11-3-1)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)30-22-20-27(21-23-30)31-24-25-38-37(26-31)36-18-8-12-29-13-9-19-39(43-38)42(29)36/h2,4-20,22-23,25-27,31H,1,3,21,24H2.
What are the key properties of 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene has a molecular weight of 552.72 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is sourced from PubChem (CID 170042176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).