2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine

C26H17BrNO3P — CID 101126152

IUPAC2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine
SMILESBrc1cccc(COp2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)n1
InChIInChI=1S/C26H17BrNO3P/c27-24-11-5-8-19(28-24)16-29-32-30-22-14-12-17-6-1-3-9-20(17)25(22)26-21-10-4-2-7-18(21)13-15-23(26)31-32/h1-15H,16H2
InChIKeyQBIIMJWCUCQALA-UHFFFAOYSA-N
MW502.30 g/mol
LogP8.38
Rot. Bonds3

About 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine

2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine (PubChem CID 101126152) has the molecular formula C26H17BrNO3P and a molecular weight of 502.30 g/mol. Its IUPAC name is 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine.

Molecular Properties

Compound Name2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine
PubChem CID101126152
Molecular FormulaC26H17BrNO3P
Molecular Weight502.30 g/mol
Exact Mass501.01
IUPAC Name2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine
SMILESBrc1cccc(COp2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)n1
InChIInChI=1S/C26H17BrNO3P/c27-24-11-5-8-19(28-24)16-29-32-30-22-14-12-17-6-1-3-9-20(17)25(22)26-21-10-4-2-7-18(21)13-15-23(26)31-32/h1-15H,16H2
InChIKeyQBIIMJWCUCQALA-UHFFFAOYSA-N
XLogP8.38
TPSA48.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.30
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine?
The IUPAC name of 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine (CID 101126152) is 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine.
What is the SMILES notation for 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine?
The canonical SMILES for 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine is Brc1cccc(COp2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)n1.
What is the InChIKey of 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine?
The InChIKey is QBIIMJWCUCQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrNO3P/c27-24-11-5-8-19(28-24)16-29-32-30-22-14-12-17-6-1-3-9-20(17)25(22)26-21-10-4-2-7-18(21)13-15-23(26)31-32/h1-15H,16H2.
What are the key properties of 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine?
2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine has a molecular weight of 502.30 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxymethyl)pyridine is sourced from PubChem (CID 101126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).