cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate

C38H29CoO5- — CID 170611566

IUPACcobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2cc[c-]cc2)cc1.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.[Co]
InChIInChI=1S/C23H18O3.C15H11O2.Co/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h1-12,17,24H,13-14H2;2,4-11H,1H2;/q;-1;
InChIKeyVABYEMAKGLHEBM-UHFFFAOYSA-N
MW624.58 g/mol
LogP8.03
Rot. Bonds3

About cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate

cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate (PubChem CID 170611566) has the molecular formula C38H29CoO5- and a molecular weight of 624.58 g/mol. Its IUPAC name is cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate.

Molecular Properties

Compound Namecobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate
PubChem CID170611566
Molecular FormulaC38H29CoO5-
Molecular Weight624.58 g/mol
Exact Mass624.14
IUPAC Namecobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2cc[c-]cc2)cc1.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.[Co]
InChIInChI=1S/C23H18O3.C15H11O2.Co/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h1-12,17,24H,13-14H2;2,4-11H,1H2;/q;-1;
InChIKeyVABYEMAKGLHEBM-UHFFFAOYSA-N
XLogP8.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate with MolForge

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Related Compounds

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-(prop-2-enoyloxymethoxy)benzoate;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 161191163
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-yl 4-[4-(1-hydroxyprop-2-enoxy)phenyl]benzoate
CID 123632895
1,3-dibromopropan-2-ol;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 157457676
[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 121297877
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123925942
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909

Frequently Asked Questions

What is the IUPAC name of cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate?
The IUPAC name of cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate (CID 170611566) is cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate.
What is the SMILES notation for cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate?
The canonical SMILES for cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(-c2cc[c-]cc2)cc1.OC1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.[Co].
What is the InChIKey of cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate?
The InChIKey is VABYEMAKGLHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3.C15H11O2.Co/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17;1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h1-12,17,24H,13-14H2;2,4-11H,1H2;/q;-1;.
What are the key properties of cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate?
cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate has a molecular weight of 624.58 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-ol;(4-phenylphenyl) prop-2-enoate is sourced from PubChem (CID 170611566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).