4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine

C36H32BNO2 — CID 169301862

IUPAC4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)oc2c(-c3cc(C(C)(C)C)ccn3)cccc24)c(C)c1
InChIInChI=1S/C36H32BNO2/c1-21-16-22(2)34(23(3)17-21)37-28-12-7-8-13-31(28)39-33-19-27-25-10-9-11-26(35(25)40-32(27)20-29(33)37)30-18-24(14-15-38-30)36(4,5)6/h7-20H,1-6H3
InChIKeyZAUQKMKJUWQQHV-UHFFFAOYSA-N
MW521.47 g/mol
LogP7.49
Rot. Bonds2

About 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine

4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine (PubChem CID 169301862) has the molecular formula C36H32BNO2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine
PubChem CID169301862
Molecular FormulaC36H32BNO2
Molecular Weight521.47 g/mol
Exact Mass521.25
IUPAC Name4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine
SMILESCc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)oc2c(-c3cc(C(C)(C)C)ccn3)cccc24)c(C)c1
InChIInChI=1S/C36H32BNO2/c1-21-16-22(2)34(23(3)17-21)37-28-12-7-8-13-31(28)39-33-19-27-25-10-9-11-26(35(25)40-32(27)20-29(33)37)30-18-24(14-15-38-30)36(4,5)6/h7-20H,1-6H3
InChIKeyZAUQKMKJUWQQHV-UHFFFAOYSA-N
XLogP7.49
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine with MolForge

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Related Compounds

trimethyl-[2-(5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-7-yl)-4-pyridinyl]germane
CID 176802119
trimethyl-[6-(5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaen-7-yl)-3-pyridinyl]germane
CID 176802081
4-tert-butyl-2-(8-tert-butyldibenzofuran-4-yl)pyridine
CID 167425322
7-pyridin-2-yl-5,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene-18-carbonitrile
CID 176802162
6-(4-tert-butyl-2-pyridinyl)-3-methyl-[1]benzofuro[3,2-c]pyridine
CID 155610480
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
2-(7-benzyldibenzofuran-4-yl)-4-tert-butylpyridine
CID 162709213
9-[6-(4-tert-butyl-2-pyridinyl)dibenzofuran-3-yl]-1,8-dimethylcarbazole
CID 169301818
3-(2-phenylpropan-2-yl)-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-c]pyridine
CID 162708057
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
4-tert-butyl-2-[6-(3,5-ditert-butylphenyl)dibenzofuran-3-yl]pyridine
CID 166575883
8-(4-tert-butyl-2-pyridinyl)-4-phenyl-[1]benzofuro[2,3-c]pyridine
CID 155611309

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine (CID 169301862) is 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine is Cc1cc(C)c(B2c3ccccc3Oc3cc4c(cc32)oc2c(-c3cc(C(C)(C)C)ccn3)cccc24)c(C)c1.
What is the InChIKey of 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine?
The InChIKey is ZAUQKMKJUWQQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BNO2/c1-21-16-22(2)34(23(3)17-21)37-28-12-7-8-13-31(28)39-33-19-27-25-10-9-11-26(35(25)40-32(27)20-29(33)37)30-18-24(14-15-38-30)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine?
4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine has a molecular weight of 521.47 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[14-(2,4,6-trimethylphenyl)-10,21-dioxa-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]pyridine is sourced from PubChem (CID 169301862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).