9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran

C43H34O — CID 170225043

IUPAC9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
SMILESCC/C=C\C=C/Cc1ccc(-c2c3ccccc3c(-c3ccc4c5c(oc4c3)C3C=CC=CC3C=C5)c3ccccc23)cc1
InChIInChI=1S/C43H34O/c1-2-3-4-5-6-13-29-20-22-31(23-21-29)41-35-16-9-11-18-37(35)42(38-19-12-10-17-36(38)41)32-25-26-34-39-27-24-30-14-7-8-15-33(30)43(39)44-40(34)28-32/h3-12,14-28,30,33H,2,13H2,1H3/b4-3-,6-5-
InChIKeyBSNMMDWQQOIFLL-OUPQRBNQSA-N
MW566.74 g/mol
LogP11.99
Rot. Bonds6

About 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran

9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran (PubChem CID 170225043) has the molecular formula C43H34O and a molecular weight of 566.74 g/mol. Its IUPAC name is 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
PubChem CID170225043
Molecular FormulaC43H34O
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC Name9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
SMILESCC/C=C\C=C/Cc1ccc(-c2c3ccccc3c(-c3ccc4c5c(oc4c3)C3C=CC=CC3C=C5)c3ccccc23)cc1
InChIInChI=1S/C43H34O/c1-2-3-4-5-6-13-29-20-22-31(23-21-29)41-35-16-9-11-18-37(35)42(38-19-12-10-17-36(38)41)32-25-26-34-39-27-24-30-14-7-8-15-33(30)43(39)44-40(34)28-32/h3-12,14-28,30,33H,2,13H2,1H3/b4-3-,6-5-
InChIKeyBSNMMDWQQOIFLL-OUPQRBNQSA-N
XLogP11.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
CID 88995155
3-[3-(12-dibenzofuran-4-yl-4a,12b-dihydrobenzo[a]anthracen-7-yl)phenyl]dibenzofuran
CID 130241165
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
CID 165016537
N-[2-(4a,11b-dihydronaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 174273085
5-[3-naphthalen-2-yl-5-(6-phenylnaphthalen-2-yl)phenyl]-9-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
CID 167402211
2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
CID 140717795
5-[3-dibenzofuran-1-yl-5-(3-phenylphenyl)phenyl]-9-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
CID 167402080
hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,22,24-dodecaene
CID 58027814
2,3-bis(ethenyl)-6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-1-benzofuran
CID 157412437
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran
CID 146609390
3-[10-(3,5-dimethylphenyl)anthracen-9-yl]dibenzofuran
CID 58991814

Frequently Asked Questions

What is the IUPAC name of 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?
The IUPAC name of 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran (CID 170225043) is 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran is CC/C=C\C=C/Cc1ccc(-c2c3ccccc3c(-c3ccc4c5c(oc4c3)C3C=CC=CC3C=C5)c3ccccc23)cc1.
What is the InChIKey of 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?
The InChIKey is BSNMMDWQQOIFLL-OUPQRBNQSA-N. The full InChI is InChI=1S/C43H34O/c1-2-3-4-5-6-13-29-20-22-31(23-21-29)41-35-16-9-11-18-37(35)42(38-19-12-10-17-36(38)41)32-25-26-34-39-27-24-30-14-7-8-15-33(30)43(39)44-40(34)28-32/h3-12,14-28,30,33H,2,13H2,1H3/b4-3-,6-5-.
What are the key properties of 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?
9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran has a molecular weight of 566.74 g/mol, XLogP of 11.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-[4-[(2Z,4Z)-hepta-2,4-dienyl]phenyl]anthracen-9-yl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170225043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).