2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole

C31H20BN3O — CID 156665744

IUPAC2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)B1N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C31H20BN3O/c1-3-11-25-23(9-1)24-10-2-5-13-27(24)35-29-15-7-6-14-28(29)34(32(25)35)22-19-17-21(18-20-22)31-33-26-12-4-8-16-30(26)36-31/h1-20H
InChIKeyKFZAFOFZOGHSIO-UHFFFAOYSA-N
MW461.33 g/mol
LogP7.16
Rot. Bonds2

About 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole

2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole (PubChem CID 156665744) has the molecular formula C31H20BN3O and a molecular weight of 461.33 g/mol. Its IUPAC name is 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole
PubChem CID156665744
Molecular FormulaC31H20BN3O
Molecular Weight461.33 g/mol
Exact Mass461.17
IUPAC Name2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)B1N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C31H20BN3O/c1-3-11-25-23(9-1)24-10-2-5-13-27(24)35-29-15-7-6-14-28(29)34(32(25)35)22-19-17-21(18-20-22)31-33-26-12-4-8-16-30(26)36-31/h1-20H
InChIKeyKFZAFOFZOGHSIO-UHFFFAOYSA-N
XLogP7.16
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
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2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
2-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,3-benzoxazole
CID 58489486
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
10-[4-(1,3-benzoxazol-2-yl)phenyl]acridin-9-one
CID 118335134
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763
2-(4-indol-1-ylphenyl)-1,3-benzoxazole
CID 150646214
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
CID 168517971
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole (CID 156665744) is 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)B1N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3N1c1ccccc1-2.
What is the InChIKey of 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole?
The InChIKey is KFZAFOFZOGHSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN3O/c1-3-11-25-23(9-1)24-10-2-5-13-27(24)35-29-15-7-6-14-28(29)34(32(25)35)22-19-17-21(18-20-22)31-33-26-12-4-8-16-30(26)36-31/h1-20H.
What are the key properties of 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole?
2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole has a molecular weight of 461.33 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 156665744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).