4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine

C38H37BN2O2 — CID 156629901

IUPAC4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine
SMILESCCCCc1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(CCCC)ccn5)ccc4Oc4cc(CC)cc(c42)O3)c1
InChIInChI=1S/C38H37BN2O2/c1-4-7-9-26-15-17-40-32(19-26)28-11-13-34-30(23-28)39-31-24-29(33-20-27(10-8-5-2)16-18-41-33)12-14-35(31)43-37-22-25(6-3)21-36(42-34)38(37)39/h11-24H,4-10H2,1-3H3
InChIKeyCCTVWLNKNMJLNA-UHFFFAOYSA-N
MW564.54 g/mol
LogP7.79
Rot. Bonds9

About 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine

4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine (PubChem CID 156629901) has the molecular formula C38H37BN2O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine.

Molecular Properties

Compound Name4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine
PubChem CID156629901
Molecular FormulaC38H37BN2O2
Molecular Weight564.54 g/mol
Exact Mass564.29
IUPAC Name4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine
SMILESCCCCc1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(CCCC)ccn5)ccc4Oc4cc(CC)cc(c42)O3)c1
InChIInChI=1S/C38H37BN2O2/c1-4-7-9-26-15-17-40-32(19-26)28-11-13-34-30(23-28)39-31-24-29(33-20-27(10-8-5-2)16-18-41-33)12-14-35(31)43-37-22-25(6-3)21-36(42-34)38(37)39/h11-24H,4-10H2,1-3H3
InChIKeyCCTVWLNKNMJLNA-UHFFFAOYSA-N
XLogP7.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine with MolForge

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Related Compounds

4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 140841633
2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine
CID 144879316
4-ethyl-2-(4-methylphenyl)pyridine
CID 165358443
3-[18-[4-(3,5-dimethylphenyl)-2-pyridinyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline
CID 156629927
4-butyl-N-ethyl-N-methylpyridin-2-amine
CID 142596545
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine?
The IUPAC name of 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine (CID 156629901) is 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine.
What is the SMILES notation for 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine?
The canonical SMILES for 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine is CCCCc1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(CCCC)ccn5)ccc4Oc4cc(CC)cc(c42)O3)c1.
What is the InChIKey of 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine?
The InChIKey is CCTVWLNKNMJLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BN2O2/c1-4-7-9-26-15-17-40-32(19-26)28-11-13-34-30(23-28)39-31-24-29(33-20-27(10-8-5-2)16-18-41-33)12-14-35(31)43-37-22-25(6-3)21-36(42-34)38(37)39/h11-24H,4-10H2,1-3H3.
What are the key properties of 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine?
4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine has a molecular weight of 564.54 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[18-(4-butyl-2-pyridinyl)-11-ethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]pyridine is sourced from PubChem (CID 156629901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).