pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid

C20H14O2Se — CID 10522832

IUPACpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid
SMILESO=[Se](O)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H14O2Se/c21-23(22)20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19H,(H,21,22)
InChIKeyHJUSBBUZUBDIKF-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.28
Rot. Bonds1

About pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid

pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid (PubChem CID 10522832) has the molecular formula C20H14O2Se and a molecular weight of 365.29 g/mol. Its IUPAC name is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid.

Molecular Properties

Compound Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid
PubChem CID10522832
Molecular FormulaC20H14O2Se
Molecular Weight365.29 g/mol
Exact Mass366.02
IUPAC Namepentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid
SMILESO=[Se](O)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H14O2Se/c21-23(22)20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19H,(H,21,22)
InChIKeyHJUSBBUZUBDIKF-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane
CID 101340576
1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylselanylsulfanylselanyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 12022631
4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenylimino)cyclohexa-2,5-dien-1-one
CID 101264446
11-phenyloctacyclo[14.6.6.11,4.02,15.03,12.05,10.017,22.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21,23,25,27-dodecaen-29-one
CID 101376199
CID 6396046
CID 6396046
(2R,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carboxamide
CID 98156633
1-[bromo(phenyl)methyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 10526274
N-benzyl-N-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)acetamide
CID 100944487
methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
CID 59926308
1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 101077189
trimethyl-[2-methyl-1-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)prop-1-enyl]sulfanylsilane
CID 101476212
methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate
CID 102465210

Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid?
The IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid (CID 10522832) is pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid.
What is the SMILES notation for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid?
The canonical SMILES for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid is O=[Se](O)C12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid?
The InChIKey is HJUSBBUZUBDIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2Se/c21-23(22)20-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)20)15-9-3-6-12-18(15)20/h1-12,19H,(H,21,22).
What are the key properties of pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid?
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid has a molecular weight of 365.29 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-seleninic acid is sourced from PubChem (CID 10522832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).