5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione

C117H95B3N6O4 — CID 165099954

About 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione

5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione (PubChem CID 165099954) has the molecular formula C117H95B3N6O4 and a molecular weight of 1681.52 g/mol. Its IUPAC name is 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
• PubChem CID: 165099954
• Molecular Formula: C117H95B3N6O4
• Molecular Weight: 1681.52 g/mol
• Exact Mass: 1680.77
• IUPAC Name: 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3N3c4ccccc4B(c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4cc(-c5ccc6c(c5)c(=O)c5cccc7c(=O)c8ccccc8n6c75)cc2c43)c(C(C)C)c1.O=c1c2ccccc2n2c3ccc(-c4ccc5c(c4)B4c6ccccc6N(c6ccccc6)c6cccc(c64)N5c4ccccc4)cc3c(=O)c3cncc1c32
• InChI: InChI=1S/C68H66B2N2O2.C49H29BN4O2/c1-37(2)44-31-50(39(5)6)63(51(32-44)40(7)8)69-55-23-14-17-26-61(55)72-62-27-18-15-24-56(62)70(64-52(41(9)10)33-45(38(3)4)34-53(64)42(11)12)58-36-46(35-57(69)66(58)72)43-28-29-60-54(30-43)68(74)49-22-19-21-48-65(49)71(60)59-25-16-13-20-47(59)67(48)73;55-48-34-16-7-9-18-40(34)54-41-24-22-30(26-35(41)49(56)37-29-51-28-36(48)47(37)54)31-23-25-43-39(27-31)50-38-17-8-10-19-42(38)52(32-12-3-1-4-13-32)44-20-11-21-45(46(44)50)53(43)33-14-5-2-6-15-33/h13-42H,1-12H3;1-29H
• InChIKey: YDTLXPFASCTSEG-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 99.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1681.52
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The IUPAC name of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione (CID 165099954) is 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione.

What is the SMILES notation for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The canonical SMILES for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione is CC(C)c1cc(C(C)C)c(B2c3ccccc3N3c4ccccc4B(c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4cc(-c5ccc6c(c5)c(=O)c5cccc7c(=O)c8ccccc8n6c75)cc2c43)c(C(C)C)c1.O=c1c2ccccc2n2c3ccc(-c4ccc5c(c4)B4c6ccccc6N(c6ccccc6)c6cccc(c64)N5c4ccccc4)cc3c(=O)c3cncc1c32.

What is the InChIKey of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The InChIKey is YDTLXPFASCTSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66B2N2O2.C49H29BN4O2/c1-37(2)44-31-50(39(5)6)63(51(32-44)40(7)8)69-55-23-14-17-26-61(55)72-62-27-18-15-24-56(62)70(64-52(41(9)10)33-45(38(3)4)34-53(64)42(11)12)58-36-46(35-57(69)66(58)72)43-28-29-60-54(30-43)68(74)49-22-19-21-48-65(49)71(60)59-25-16-13-20-47(59)67(48)73;55-48-34-16-7-9-18-40(34)54-41-24-22-30(26-35(41)49(56)37-29-51-28-36(48)47(37)54)31-23-25-43-39(27-31)50-38-17-8-10-19-42(38)52(32-12-3-1-4-13-32)44-20-11-21-45(46(44)50)53(43)33-14-5-2-6-15-33/h13-42H,1-12H3;1-29H.

What are the key properties of 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione has a molecular weight of 1681.52 g/mol, XLogP of 21.80, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8,14-bis[2,4,6-tri(propan-2-yl)phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione;5-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 165099954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).