2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole

C48H39BN4O2 — CID 158629734

IUPAC2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole
SMILESCC(C)(C)c1cc2c3c(c1)N(Cc1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(Oc3ccccn3)ccc1N2Cc1ccccc1
InChIInChI=1S/C48H39BN4O2/c1-48(2,3)35-27-42-46-43(28-35)53(31-33-16-8-5-9-17-33)41-24-22-36(54-45-20-12-13-25-50-45)29-38(41)49(46)37-26-34(47-51-39-18-10-11-19-44(39)55-47)21-23-40(37)52(42)30-32-14-6-4-7-15-32/h4-29H,30-31H2,1-3H3
InChIKeyUCQPADDWVLQRSJ-UHFFFAOYSA-N
MW714.68 g/mol
LogP9.80
Rot. Bonds7

About 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole

2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole (PubChem CID 158629734) has the molecular formula C48H39BN4O2 and a molecular weight of 714.68 g/mol. Its IUPAC name is 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole
PubChem CID158629734
Molecular FormulaC48H39BN4O2
Molecular Weight714.68 g/mol
Exact Mass714.32
IUPAC Name2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole
SMILESCC(C)(C)c1cc2c3c(c1)N(Cc1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(Oc3ccccn3)ccc1N2Cc1ccccc1
InChIInChI=1S/C48H39BN4O2/c1-48(2,3)35-27-42-46-43(28-35)53(31-33-16-8-5-9-17-33)41-24-22-36(54-45-20-12-13-25-50-45)29-38(41)49(46)37-26-34(47-51-39-18-10-11-19-44(39)55-47)21-23-40(37)52(42)30-32-14-6-4-7-15-32/h4-29H,30-31H2,1-3H3
InChIKeyUCQPADDWVLQRSJ-UHFFFAOYSA-N
XLogP9.80
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.68
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole with MolForge

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Related Compounds

2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-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-nonaen-4-yl)-1,3-benzoxazole
CID 158681520
CID 158681519
CID 158681519
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
CID 2204236
4-(4-tert-butyl-2-pyridinyl)-18-pyridin-2-yloxy-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-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 156629800
1-[(4-phenylphenyl)methyl]-5-pyridin-2-yloxyindole-2,3-dione
CID 52947760
2-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-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-nonaen-11-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 155588342
2-[3-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 174264001
4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163791904
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366220
4,11-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene;4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163791903
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 4550659

Frequently Asked Questions

What is the IUPAC name of 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole?
The IUPAC name of 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole (CID 158629734) is 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole.
What is the SMILES notation for 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole?
The canonical SMILES for 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole is CC(C)(C)c1cc2c3c(c1)N(Cc1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(Oc3ccccn3)ccc1N2Cc1ccccc1.
What is the InChIKey of 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole?
The InChIKey is UCQPADDWVLQRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN4O2/c1-48(2,3)35-27-42-46-43(28-35)53(31-33-16-8-5-9-17-33)41-24-22-36(54-45-20-12-13-25-50-45)29-38(41)49(46)37-26-34(47-51-39-18-10-11-19-44(39)55-47)21-23-40(37)52(42)30-32-14-6-4-7-15-32/h4-29H,30-31H2,1-3H3.
What are the key properties of 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole?
2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole has a molecular weight of 714.68 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,14-dibenzyl-11-tert-butyl-18-pyridin-2-yloxy-8,14-diaza-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)-1,3-benzoxazole is sourced from PubChem (CID 158629734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).