5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C35H29BN4O2 — CID 58037708

IUPAC5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc(-c5ccccn5)n4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C35H29BN4O2/c1-34(2)35(3,4)42-36(41-34)23-16-18-31-26(21-23)25-20-22(27-12-9-13-29(38-27)28-10-7-8-19-37-28)15-17-24(25)33-39-30-11-5-6-14-32(30)40(31)33/h5-21H,1-4H3
InChIKeyFCWSCTSNMXJCJQ-UHFFFAOYSA-N
MW548.46 g/mol
LogP7.22
Rot. Bonds3

About 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58037708) has the molecular formula C35H29BN4O2 and a molecular weight of 548.46 g/mol. Its IUPAC name is 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58037708
Molecular FormulaC35H29BN4O2
Molecular Weight548.46 g/mol
Exact Mass548.24
IUPAC Name5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc(-c5ccccn5)n4)ccc2c2nc4ccccc4n32)OC1(C)C
InChIInChI=1S/C35H29BN4O2/c1-34(2)35(3,4)42-36(41-34)23-16-18-31-26(21-23)25-20-22(27-12-9-13-29(38-27)28-10-7-8-19-37-28)15-17-24(25)33-39-30-11-5-6-14-32(30)40(31)33/h5-21H,1-4H3
InChIKeyFCWSCTSNMXJCJQ-UHFFFAOYSA-N
XLogP7.22
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58037708) is 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2cc(-c4cccc(-c5ccccn5)n4)ccc2c2nc4ccccc4n32)OC1(C)C.
What is the InChIKey of 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is FCWSCTSNMXJCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BN4O2/c1-34(2)35(3,4)42-36(41-34)23-16-18-31-26(21-23)25-20-22(27-12-9-13-29(38-27)28-10-7-8-19-37-28)15-17-24(25)33-39-30-11-5-6-14-32(30)40(31)33/h5-21H,1-4H3.
What are the key properties of 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 548.46 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-pyridin-2-yl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58037708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).