2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile

C216H125B9N28O8 — CID 167567699

About 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile

2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile (PubChem CID 167567699) has the molecular formula C216H125B9N28O8 and a molecular weight of 3337.87 g/mol. Its IUPAC name is 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile
• PubChem CID: 167567699
• Molecular Formula: C216H125B9N28O8
• Molecular Weight: 3337.87 g/mol
• Exact Mass: 3337.11
• IUPAC Name: 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile
• SMILES: N#Cc1cc(-c2ccccc2)nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(-c2ccccc2)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1nc(-c2ccccc2)cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1
• InChI: InChI=1S/C47H28B2N6O.2C41H23B2N5O2.3C29H17BN4O/c50-29-30-28-44(54-37-21-9-5-17-33(37)49-35-19-7-11-26-42(35)56-43-27-13-25-41(54)46(43)49)52-47(51-30)55-38-22-10-6-18-34(38)48-32-16-4-8-20-36(32)53(31-14-2-1-3-15-31)39-23-12-24-40(55)45(39)48;44-24-25-23-38(47-30-15-5-1-11-26(30)42-28-13-3-7-19-34(28)49-36-21-9-17-32(47)39(36)42)46-41(45-25)48-31-16-6-2-12-27(31)43-29-14-4-8-20-35(29)50-37-22-10-18-33(48)40(37)43;44-24-37-45-38(47-29-15-5-1-11-25(29)42-27-13-3-7-19-33(27)49-35-21-9-17-31(47)40(35)42)23-39(46-37)48-30-16-6-2-12-26(30)43-28-14-4-8-20-34(28)50-36-22-10-18-32(48)41(36)43;31-18-20-17-23(19-9-2-1-3-10-19)33-29(32-20)34-24-13-6-4-11-21(24)30-22-12-5-7-15-26(22)35-27-16-8-14-25(34)28(27)30;31-18-20-17-27(33-29(32-20)19-9-2-1-3-10-19)34-23-13-6-4-11-21(23)30-22-12-5-7-15-25(22)35-26-16-8-14-24(34)28(26)30;31-18-27-32-22(19-9-2-1-3-10-19)17-28(33-27)34-23-13-6-4-11-20(23)30-21-12-5-7-15-25(21)35-26-16-8-14-24(34)29(26)30/h1-28H;2*1-23H;3*1-17H
• InChIKey: FMNVOWFEBFYJNW-UHFFFAOYSA-N
• XLogP: 30.41
• TPSA: 403.66 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3337.87
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile?

The IUPAC name of 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile (CID 167567699) is 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile.

What is the SMILES notation for 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile?

The canonical SMILES for 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile is N#Cc1cc(-c2ccccc2)nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(-c2ccccc2)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)n1.N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1nc(-c2ccccc2)cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.N#Cc1nc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)n1.

What is the InChIKey of 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile?

The InChIKey is FMNVOWFEBFYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28B2N6O.2C41H23B2N5O2.3C29H17BN4O/c50-29-30-28-44(54-37-21-9-5-17-33(37)49-35-19-7-11-26-42(35)56-43-27-13-25-41(54)46(43)49)52-47(51-30)55-38-22-10-6-18-34(38)48-32-16-4-8-20-36(32)53(31-14-2-1-3-15-31)39-23-12-24-40(55)45(39)48;44-24-25-23-38(47-30-15-5-1-11-26(30)42-28-13-3-7-19-34(28)49-36-21-9-17-32(47)39(36)42)46-41(45-25)48-31-16-6-2-12-27(31)43-29-14-4-8-20-35(29)50-37-22-10-18-33(48)40(37)43;44-24-37-45-38(47-29-15-5-1-11-25(29)42-27-13-3-7-19-33(27)49-35-21-9-17-31(47)40(35)42)23-39(46-37)48-30-16-6-2-12-26(30)43-28-14-4-8-20-34(28)50-36-22-10-18-32(48)41(36)43;31-18-20-17-23(19-9-2-1-3-10-19)33-29(32-20)34-24-13-6-4-11-21(24)30-22-12-5-7-15-26(22)35-27-16-8-14-25(34)28(27)30;31-18-20-17-27(33-29(32-20)19-9-2-1-3-10-19)34-23-13-6-4-11-21(23)30-22-12-5-7-15-25(22)35-26-16-8-14-24(34)28(26)30;31-18-27-32-22(19-9-2-1-3-10-19)17-28(33-27)34-23-13-6-4-11-20(23)30-21-12-5-7-15-25(21)35-26-16-8-14-24(34)29(26)30/h1-28H;2*1-23H;3*1-17H.

What are the key properties of 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile?

2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile has a molecular weight of 3337.87 g/mol, XLogP of 30.41, 13 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-4-carbonitrile;4,6-bis(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)pyrimidine-4-carbonitrile;2-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-4-carbonitrile;4-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-6-phenylpyrimidine-2-carbonitrile;6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylpyrimidine-4-carbonitrile is sourced from PubChem (CID 167567699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).