2-butoxy-6-(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-yl)pyridine

C31H28NOP — CID 101429910

IUPAC2-butoxy-6-(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-yl)pyridine
SMILESCCCCOc1cccc(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)n1
InChIInChI=1S/C31H28NOP/c1-2-3-19-33-28-13-8-14-29(32-28)34-20-24-17-15-22-9-4-6-11-26(22)30(24)31-25(21-34)18-16-23-10-5-7-12-27(23)31/h4-18H,2-3,19-21H2,1H3
InChIKeyYIYDSEDIFJQIPX-UHFFFAOYSA-N
MW461.55 g/mol
LogP8.05
Rot. Bonds5

About 2-butoxy-6-(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-yl)pyridine

2-butoxy-6-(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-yl)pyridine (PubChem CID 101429910) has the molecular formula C31H28NOP and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-butoxy-6-(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-yl)pyridine.

Molecular Properties

Compound Name2-butoxy-6-(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-yl)pyridine
PubChem CID101429910
Molecular FormulaC31H28NOP
Molecular Weight461.55 g/mol
Exact Mass461.19
IUPAC Name2-butoxy-6-(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-yl)pyridine
SMILESCCCCOc1cccc(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)n1
InChIInChI=1S/C31H28NOP/c1-2-3-19-33-28-13-8-14-29(32-28)34-20-24-17-15-22-9-4-6-11-26(22)30(24)31-25(21-34)18-16-23-10-5-7-12-27(23)31/h4-18H,2-3,19-21H2,1H3
InChIKeyYIYDSEDIFJQIPX-UHFFFAOYSA-N
XLogP8.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butoxy-6-(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-yl)pyridine with MolForge

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Related Compounds

2,6-dibutoxypyridine
CID 67437244
N,N-diethyl-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-amine
CID 11280547
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
1-butoxynaphthalene
CID 13262700
(6-pentoxy-2-pyridinyl)methanamine
CID 62292615
2-methyl-6-pentoxypyridine
CID 165358855
3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
CID 54847487
6-butoxy-N-ethylpyridin-2-amine
CID 80867318
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
5-methylbenzo[b]phosphindole;13-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 158966433
6-butoxy-N-tert-butylpyridin-2-amine
CID 115498673
6-pentoxypyridine-2-carbonitrile
CID 64594194

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(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-yl)pyridine?
The IUPAC name of 2-butoxy-6-(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-yl)pyridine (CID 101429910) is 2-butoxy-6-(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-yl)pyridine.
What is the SMILES notation for 2-butoxy-6-(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-yl)pyridine?
The canonical SMILES for 2-butoxy-6-(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-yl)pyridine is CCCCOc1cccc(P2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)n1.
What is the InChIKey of 2-butoxy-6-(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-yl)pyridine?
The InChIKey is YIYDSEDIFJQIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NOP/c1-2-3-19-33-28-13-8-14-29(32-28)34-20-24-17-15-22-9-4-6-11-26(22)30(24)31-25(21-34)18-16-23-10-5-7-12-27(23)31/h4-18H,2-3,19-21H2,1H3.
What are the key properties of 2-butoxy-6-(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-yl)pyridine?
2-butoxy-6-(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-yl)pyridine has a molecular weight of 461.55 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(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-yl)pyridine is sourced from PubChem (CID 101429910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).