3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine

C40H26B2N4O — CID 156665695

IUPAC3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine
SMILESc1ccc(B2c3ccccc3Oc3cc(-c4ccc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)cn4)ncc32)cc1
InChIInChI=1S/C40H26B2N4O/c1-2-12-27(13-3-1)41-32-17-7-11-21-39(32)47-40-24-35(44-26-33(40)41)34-23-22-28(25-43-34)45-37-19-9-10-20-38(37)46-36-18-8-5-15-30(36)29-14-4-6-16-31(29)42(45)46/h1-26H
InChIKeyQNKVYHWRFXCXDQ-UHFFFAOYSA-N
MW600.30 g/mol
LogP6.43
Rot. Bonds3

About 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine

3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine (PubChem CID 156665695) has the molecular formula C40H26B2N4O and a molecular weight of 600.30 g/mol. Its IUPAC name is 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine.

Molecular Properties

Compound Name3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine
PubChem CID156665695
Molecular FormulaC40H26B2N4O
Molecular Weight600.30 g/mol
Exact Mass600.23
IUPAC Name3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine
SMILESc1ccc(B2c3ccccc3Oc3cc(-c4ccc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)cn4)ncc32)cc1
InChIInChI=1S/C40H26B2N4O/c1-2-12-27(13-3-1)41-32-17-7-11-21-39(32)47-40-24-35(44-26-33(40)41)34-23-22-28(25-43-34)45-37-19-9-10-20-38(37)46-36-18-8-5-15-30(36)29-14-4-6-16-31(29)42(45)46/h1-26H
InChIKeyQNKVYHWRFXCXDQ-UHFFFAOYSA-N
XLogP6.43
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.30
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine?
The IUPAC name of 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine (CID 156665695) is 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine.
What is the SMILES notation for 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine?
The canonical SMILES for 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine is c1ccc(B2c3ccccc3Oc3cc(-c4ccc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)cn4)ncc32)cc1.
What is the InChIKey of 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine?
The InChIKey is QNKVYHWRFXCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26B2N4O/c1-2-12-27(13-3-1)41-32-17-7-11-21-39(32)47-40-24-35(44-26-33(40)41)34-23-22-28(25-43-34)45-37-19-9-10-20-38(37)46-36-18-8-5-15-30(36)29-14-4-6-16-31(29)42(45)46/h1-26H.
What are the key properties of 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine?
3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine has a molecular weight of 600.30 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(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)-2-pyridinyl]-10-phenyl-[1,4]benzoxaborinino[3,2-c]pyridine is sourced from PubChem (CID 156665695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).