4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol

C44H26O2 — CID 91087276

IUPAC4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
SMILESOc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4cc5cc(-c6ccc7cc8ccccc8cc7c6)ccc5cc4c3)cc12
InChIInChI=1S/C44H26O2/c45-43-41-37-7-3-4-8-38(37)42(44(43)46)40-24-33(15-16-39(40)41)29-11-14-32-22-35-20-28(10-13-31(35)23-36(32)21-29)27-9-12-30-17-25-5-1-2-6-26(25)18-34(30)19-27/h1-24,45-46H
InChIKeyKMQOIYHFAHZESP-UHFFFAOYSA-N
MW586.69 g/mol
LogP11.94
Rot. Bonds2

About 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol

4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol (PubChem CID 91087276) has the molecular formula C44H26O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol.

Molecular Properties

Compound Name4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
PubChem CID91087276
Molecular FormulaC44H26O2
Molecular Weight586.69 g/mol
Exact Mass586.19
IUPAC Name4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
SMILESOc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4cc5cc(-c6ccc7cc8ccccc8cc7c6)ccc5cc4c3)cc12
InChIInChI=1S/C44H26O2/c45-43-41-37-7-3-4-8-38(37)42(44(43)46)40-24-33(15-16-39(40)41)29-11-14-32-22-35-20-28(10-13-31(35)23-36(32)21-29)27-9-12-30-17-25-5-1-2-6-26(25)18-34(30)19-27/h1-24,45-46H
InChIKeyKMQOIYHFAHZESP-UHFFFAOYSA-N
XLogP11.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 123745545
10,21-dinaphthalen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629389
5-naphthalen-2-ylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 140710779
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene-15,16-diol
CID 123414874
16-anthracen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 173099138
10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629422
2-naphthalen-2-ylphenanthrene
CID 90738367
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353

Frequently Asked Questions

What is the IUPAC name of 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The IUPAC name of 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol (CID 91087276) is 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol.
What is the SMILES notation for 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The canonical SMILES for 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol is Oc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4cc5cc(-c6ccc7cc8ccccc8cc7c6)ccc5cc4c3)cc12.
What is the InChIKey of 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The InChIKey is KMQOIYHFAHZESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O2/c45-43-41-37-7-3-4-8-38(37)42(44(43)46)40-24-33(15-16-39(40)41)29-11-14-32-22-35-20-28(10-13-31(35)23-36(32)21-29)27-9-12-30-17-25-5-1-2-6-26(25)18-34(30)19-27/h1-24,45-46H.
What are the key properties of 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol has a molecular weight of 586.69 g/mol, XLogP of 11.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol is sourced from PubChem (CID 91087276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).