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

C60H39BN4O — CID 155588342

IUPAC2-[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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6nc7cccnc7o6)cc3c54)cc2)cc1
InChIInChI=1S/C60H39BN4O/c1-5-14-40(15-6-1)44-23-29-49(30-24-44)64-54-33-27-46(42-18-9-3-10-19-42)36-51(54)61-52-37-47(43-20-11-4-12-21-43)28-34-55(52)65(50-31-25-45(26-32-50)41-16-7-2-8-17-41)57-39-48(38-56(64)58(57)61)59-63-53-22-13-35-62-60(53)66-59/h1-39H
InChIKeyVDILHOIZTDXVGC-UHFFFAOYSA-N
MW842.81 g/mol
LogP13.64
Rot. Bonds7

About 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

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 (PubChem CID 155588342) has the molecular formula C60H39BN4O and a molecular weight of 842.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155588342
Molecular FormulaC60H39BN4O
Molecular Weight842.81 g/mol
Exact Mass842.32
IUPAC Name2-[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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6nc7cccnc7o6)cc3c54)cc2)cc1
InChIInChI=1S/C60H39BN4O/c1-5-14-40(15-6-1)44-23-29-49(30-24-44)64-54-33-27-46(42-18-9-3-10-19-42)36-51(54)61-52-37-47(43-20-11-4-12-21-43)28-34-55(52)65(50-31-25-45(26-32-50)41-16-7-2-8-17-41)57-39-48(38-56(64)58(57)61)59-63-53-22-13-35-62-60(53)66-59/h1-39H
InChIKeyVDILHOIZTDXVGC-UHFFFAOYSA-N
XLogP13.64
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.81
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-pyrimidin-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-nonaene
CID 164941406
12,18-bis(4-phenylphenyl)-15-pyrimidin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072479
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
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-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 167381179
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-dibenzofuran-4-yl-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-nonaene
CID 164941566
11-phenanthro[9,10-b]pyrazin-3-yl-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-nonaene
CID 169287307
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 167381304
10-[3-([1,3]oxazolo[5,4-b]pyridin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine
CID 129148066
12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072745
3-[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]benzonitrile
CID 170679865
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 166005750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6nc7cccnc7o6)cc3c54)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VDILHOIZTDXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39BN4O/c1-5-14-40(15-6-1)44-23-29-49(30-24-44)64-54-33-27-46(42-18-9-3-10-19-42)36-51(54)61-52-37-47(43-20-11-4-12-21-43)28-34-55(52)65(50-31-25-45(26-32-50)41-16-7-2-8-17-41)57-39-48(38-56(64)58(57)61)59-63-53-22-13-35-62-60(53)66-59/h1-39H.
What are the key properties of 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?
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 has a molecular weight of 842.81 g/mol, XLogP of 13.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155588342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).