dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane

C20H13AsCl2 — CID 101340576

IUPACdichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane
SMILESCl[As](Cl)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H13AsCl2/c22-21(23)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
InChIKeyCWVITBAUAZBXTH-UHFFFAOYSA-N
MW399.15 g/mol
LogP5.33
Rot. Bonds1

About dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane

dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane (PubChem CID 101340576) has the molecular formula C20H13AsCl2 and a molecular weight of 399.15 g/mol. Its IUPAC name is dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane.

Molecular Properties

Compound Namedichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane
PubChem CID101340576
Molecular FormulaC20H13AsCl2
Molecular Weight399.15 g/mol
Exact Mass397.96
IUPAC Namedichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane
SMILESCl[As](Cl)C12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H13AsCl2/c22-21(23)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
InChIKeyCWVITBAUAZBXTH-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.15
LogP ≤ 55.33
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
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
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
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
CID 6396046
CID 6396046
1-phenanthren-4-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15317954
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
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
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
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
8-(2,6-dichlorophenyl)-8-azaheptacyclo[12.6.6.11,9.02,7.015,20.021,26.013,27]heptacosa-2,4,6,9,11,13(27),15,17,19,21,23,25-dodecaene
CID 176747800
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

Frequently Asked Questions

What is the IUPAC name of dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane?
The IUPAC name of 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) is dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane.
What is the SMILES notation for dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane?
The canonical SMILES for dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane is Cl[As](Cl)C12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane?
The InChIKey is CWVITBAUAZBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13AsCl2/c22-21(23)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.
What are the key properties of dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane?
dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane has a molecular weight of 399.15 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)arsane is sourced from PubChem (CID 101340576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).