13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C28H21As — CID 101214008

IUPAC13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc([As]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)cc1
InChIInChI=1S/C28H21As/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2
InChIKeyIPPRPAVQVXWBPN-UHFFFAOYSA-N
MW432.40 g/mol
LogP6.24
Rot. Bonds1

About 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 101214008) has the molecular formula C28H21As and a molecular weight of 432.40 g/mol. Its IUPAC name is 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID101214008
Molecular FormulaC28H21As
Molecular Weight432.40 g/mol
Exact Mass432.09
IUPAC Name13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc([As]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)cc1
InChIInChI=1S/C28H21As/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2
InChIKeyIPPRPAVQVXWBPN-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 101214008) is 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is c1ccc([As]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)cc1.
What is the InChIKey of 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is IPPRPAVQVXWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21As/c1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28/h1-17H,18-19H2.
What are the key properties of 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 432.40 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-13-arsapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 101214008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).