1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C26H17ClSe — CID 25149272

IUPAC1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESClc1ccc([Se]C23c4ccccc4C(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C26H17ClSe/c27-17-13-15-18(16-14-17)28-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H
InChIKeyHLYQGGZSWSITLO-UHFFFAOYSA-N
MW443.84 g/mol
LogP5.47
Rot. Bonds2

About 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 25149272) has the molecular formula C26H17ClSe and a molecular weight of 443.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID25149272
Molecular FormulaC26H17ClSe
Molecular Weight443.84 g/mol
Exact Mass444.02
IUPAC Name1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESClc1ccc([Se]C23c4ccccc4C(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C26H17ClSe/c27-17-13-15-18(16-14-17)28-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H
InChIKeyHLYQGGZSWSITLO-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
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-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
N-ethyl-N-methoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-amine
CID 15499499
CID 6396046
CID 6396046
(1R,1aR,6R,6aS)-6-(4-chlorophenyl)-1-trimethylsilyl-1a,6a-dihydro-1H-cyclopropa[a]inden-6-ol
CID 134997411
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
2-chloro-9H-xanthen-9-ol
CID 12734111
1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15362649
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
chlorobenzene;hydrazine
CID 69403092
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 25149272) is 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is Clc1ccc([Se]C23c4ccccc4C(c4ccccc42)c2ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is HLYQGGZSWSITLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClSe/c27-17-13-15-18(16-14-17)28-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H.
What are the key properties of 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 443.84 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)selanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 25149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).