4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine

C34H29BN2O2 — CID 156629705

IUPAC4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine
SMILESCC(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)C)ccn5)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C34H29BN2O2/c1-20(2)22-12-14-36-28(18-22)24-8-10-30-26(16-24)35-27-17-25(29-19-23(21(3)4)13-15-37-29)9-11-31(27)39-33-7-5-6-32(38-30)34(33)35/h5-21H,1-4H3
InChIKeyYYCHFVYKAYYIPB-UHFFFAOYSA-N
MW508.43 g/mol
LogP6.78
Rot. Bonds4

About 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine

4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine (PubChem CID 156629705) has the molecular formula C34H29BN2O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine.

Molecular Properties

Compound Name4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine
PubChem CID156629705
Molecular FormulaC34H29BN2O2
Molecular Weight508.43 g/mol
Exact Mass508.23
IUPAC Name4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine
SMILESCC(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)C)ccn5)ccc4Oc4cccc(c42)O3)c1
InChIInChI=1S/C34H29BN2O2/c1-20(2)22-12-14-36-28(18-22)24-8-10-30-26(16-24)35-27-17-25(29-19-23(21(3)4)13-15-37-29)9-11-31(27)39-33-7-5-6-32(38-30)34(33)35/h5-21H,1-4H3
InChIKeyYYCHFVYKAYYIPB-UHFFFAOYSA-N
XLogP6.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine with MolForge

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Related Compounds

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
2-(4-methyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8(13),9,11,15,17-nonaen-10-yl)-4-propan-2-ylpyridine
CID 162485859
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
CID 157359018
CID 157359018
1-[18-(4-tert-butyl-2-pyridinyl)-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]-3-phenyl-2H-benzimidazole
CID 158512468
2-(3-bromophenyl)-4-propan-2-ylpyridine
CID 118651864
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
5-(4-methylphenyl)-17-(4-propan-2-ylphenyl)-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-nonaene
CID 161077595
4-propan-2-yl-2-(4-propan-2-yl-2-pyridinyl)pyridine
CID 15771889
1-(2,6-dimethylphenyl)-2-[18-[4-(2-phenylphenyl)-2-pyridinyl]-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]benzimidazole
CID 159123733
3-[4-(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-nonaen-4-yl)phenyl]pyridine
CID 144879443
11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 156629891

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine?
The IUPAC name of 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine (CID 156629705) is 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine.
What is the SMILES notation for 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine?
The canonical SMILES for 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine is CC(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)C)ccn5)ccc4Oc4cccc(c42)O3)c1.
What is the InChIKey of 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine?
The InChIKey is YYCHFVYKAYYIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2O2/c1-20(2)22-12-14-36-28(18-22)24-8-10-30-26(16-24)35-27-17-25(29-19-23(21(3)4)13-15-37-29)9-11-31(27)39-33-7-5-6-32(38-30)34(33)35/h5-21H,1-4H3.
What are the key properties of 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine?
4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine has a molecular weight of 508.43 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[18-(4-propan-2-yl-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]pyridine is sourced from PubChem (CID 156629705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).