bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile

C170H84B8N18O16 — CID 167584959

About bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile

bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile (PubChem CID 167584959) has the molecular formula C170H84B8N18O16 and a molecular weight of 2721.15 g/mol. Its IUPAC name is bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile.

Molecular Properties

• Compound Name: bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
• PubChem CID: 167584959
• Molecular Formula: C170H84B8N18O16
• Molecular Weight: 2721.15 g/mol
• Exact Mass: 2720.71
• IUPAC Name: bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
• SMILES: N#Cc1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.N#Cc1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.N#Cc1nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.[C-]#[N+]c1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(C#N)n1.[C-]#[N+]c1nc(C#N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1
• InChI: InChI=1S/3C41H21B2N3O4.C24H11BN4O2.C23H10BN5O2/c2*44-22-25-21-30(23-17-35-39-36(18-23)48-32-14-6-2-10-27(32)42(39)26-9-1-5-13-31(26)47-35)46-41(45-25)24-19-37-40-38(20-24)50-34-16-8-4-12-29(34)43(40)28-11-3-7-15-33(28)49-37;44-22-39-45-29(23-17-35-40-36(18-23)48-32-14-6-2-10-26(32)42(40)25-9-1-5-13-31(25)47-35)21-30(46-39)24-19-37-41-38(20-24)50-34-16-8-4-12-28(34)43(41)27-11-3-7-15-33(27)49-37;1-27-22-12-17(28-23(13-26)29-22)14-10-20-24-21(11-14)31-19-9-5-3-7-16(19)25(24)15-6-2-4-8-18(15)30-20;1-26-23-28-20(12-25)27-22(29-23)13-10-18-21-19(11-13)31-17-9-5-3-7-15(17)24(21)14-6-2-4-8-16(14)30-18/h3*1-21H;2-12H;2-11H
• InChIKey: HRGLTITZFJTHPZ-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 417.14 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2721.15
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?

The IUPAC name of bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile (CID 167584959) is bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile.

What is the SMILES notation for bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?

The canonical SMILES for bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile is N#Cc1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.N#Cc1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.N#Cc1nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.[C-]#[N+]c1cc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)nc(C#N)n1.[C-]#[N+]c1nc(C#N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.

What is the InChIKey of bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?

The InChIKey is HRGLTITZFJTHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C41H21B2N3O4.C24H11BN4O2.C23H10BN5O2/c2*44-22-25-21-30(23-17-35-39-36(18-23)48-32-14-6-2-10-27(32)42(39)26-9-1-5-13-31(26)47-35)46-41(45-25)24-19-37-40-38(20-24)50-34-16-8-4-12-29(34)43(40)28-11-3-7-15-33(28)49-37;44-22-39-45-29(23-17-35-40-36(18-23)48-32-14-6-2-10-26(32)42(40)25-9-1-5-13-31(25)47-35)21-30(46-39)24-19-37-41-38(20-24)50-34-16-8-4-12-28(34)43(41)27-11-3-7-15-33(27)49-37;1-27-22-12-17(28-23(13-26)29-22)14-10-20-24-21(11-14)31-19-9-5-3-7-16(19)25(24)15-6-2-4-8-18(15)30-20;1-26-23-28-20(12-25)27-22(29-23)13-10-18-21-19(11-13)31-17-9-5-3-7-15(17)24(21)14-6-2-4-8-16(14)30-18/h3*1-21H;2-12H;2-11H.

What are the key properties of bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?

bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile has a molecular weight of 2721.15 g/mol, XLogP of 21.39, 8 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 167584959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).