tri(phenanthren-9-yl)arsane

C42H27As — CID 12755575

IUPACtri(phenanthren-9-yl)arsane
SMILESc1ccc2c(c1)cc([As](c1cc3ccccc3c3ccccc13)c1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C42H27As/c1-4-16-31-28(13-1)25-40(37-22-10-7-19-34(31)37)43(41-26-29-14-2-5-17-32(29)35-20-8-11-23-38(35)41)42-27-30-15-3-6-18-33(30)36-21-9-12-24-39(36)42/h1-27H
InChIKeySBGAVQYQDUOAQA-UHFFFAOYSA-N
MW606.60 g/mol
LogP9.12
Rot. Bonds3

About tri(phenanthren-9-yl)arsane

tri(phenanthren-9-yl)arsane (PubChem CID 12755575) has the molecular formula C42H27As and a molecular weight of 606.60 g/mol. Its IUPAC name is tri(phenanthren-9-yl)arsane.

Molecular Properties

Compound Nametri(phenanthren-9-yl)arsane
PubChem CID12755575
Molecular FormulaC42H27As
Molecular Weight606.60 g/mol
Exact Mass606.13
IUPAC Nametri(phenanthren-9-yl)arsane
SMILESc1ccc2c(c1)cc([As](c1cc3ccccc3c3ccccc13)c1cc3ccccc3c3ccccc13)c1ccccc12
InChIInChI=1S/C42H27As/c1-4-16-31-28(13-1)25-40(37-22-10-7-19-34(31)37)43(41-26-29-14-2-5-17-32(29)35-20-8-11-23-38(35)41)42-27-30-15-3-6-18-33(30)36-21-9-12-24-39(36)42/h1-27H
InChIKeySBGAVQYQDUOAQA-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
phenanthren-9-amine
CID 13695
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
2,2-dichloro-1-phenanthren-9-ylethanone
CID 146007827
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
chrysene;iron
CID 157379031
ethane;methane;9-methylphenanthrene
CID 144916914
9-naphthalen-1-ylphenanthrene
CID 20606742

Frequently Asked Questions

What is the IUPAC name of tri(phenanthren-9-yl)arsane?
The IUPAC name of tri(phenanthren-9-yl)arsane (CID 12755575) is tri(phenanthren-9-yl)arsane.
What is the SMILES notation for tri(phenanthren-9-yl)arsane?
The canonical SMILES for tri(phenanthren-9-yl)arsane is c1ccc2c(c1)cc([As](c1cc3ccccc3c3ccccc13)c1cc3ccccc3c3ccccc13)c1ccccc12.
What is the InChIKey of tri(phenanthren-9-yl)arsane?
The InChIKey is SBGAVQYQDUOAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27As/c1-4-16-31-28(13-1)25-40(37-22-10-7-19-34(31)37)43(41-26-29-14-2-5-17-32(29)35-20-8-11-23-38(35)41)42-27-30-15-3-6-18-33(30)36-21-9-12-24-39(36)42/h1-27H.
What are the key properties of tri(phenanthren-9-yl)arsane?
tri(phenanthren-9-yl)arsane has a molecular weight of 606.60 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(phenanthren-9-yl)arsane is sourced from PubChem (CID 12755575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).