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

C46H35BN4O — CID 158681520

IUPAC2-(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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1
InChIInChI=1S/C46H35BN4O/c1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33/h4-29H,1-3H3
InChIKeyQVAUFYKOMMMZCL-UHFFFAOYSA-N
MW670.63 g/mol
LogP9.94
Rot. Bonds4

About 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

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 (PubChem CID 158681520) has the molecular formula C46H35BN4O and a molecular weight of 670.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158681520
Molecular FormulaC46H35BN4O
Molecular Weight670.63 g/mol
Exact Mass670.29
IUPAC Name2-(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
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1
InChIInChI=1S/C46H35BN4O/c1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33/h4-29H,1-3H3
InChIKeyQVAUFYKOMMMZCL-UHFFFAOYSA-N
XLogP9.94
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.63
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 158681519
CID 158681519
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-benzothiazole
CID 157145803
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
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
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
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
15,21-diphenyl-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 156629784
2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole
CID 169072911
15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 156629714
8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-diphenyl-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 164941334
11-(1-adamantyl)-4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-18-oxa-8,14,20-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),19,22-decaene
CID 163902370
3-(1,3-benzoxazol-2-yl)-1-phenyl-5-pyridin-2-ylpyridin-2-one
CID 22319158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5o4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is QVAUFYKOMMMZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BN4O/c1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33/h4-29H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 670.63 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158681520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).