11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene

C97H72BN3 — CID 174121126

About 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene

11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene (PubChem CID 174121126) has the molecular formula C97H72BN3 and a molecular weight of 1290.48 g/mol. Its IUPAC name is 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene
• PubChem CID: 174121126
• Molecular Formula: C97H72BN3
• Molecular Weight: 1290.48 g/mol
• Exact Mass: 1289.58
• IUPAC Name: 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2cc(c1)C(C)(C)c1ccc(cc1)-n1c3ccccc3c3cc(-c4cc5c6c(c4)N(c4c(-c7ccccc7)cccc4-c4ccccc4)c4cc(-c7ccccc7)ccc4B6c4ccc(-c6ccccc6)cc4N5c4c(-c5ccccc5)cccc4-c4ccccc4)cc-2c31
• InChI: InChI=1S/C97H72BN3/c1-96(2,3)75-54-73-55-76(62-75)97(4,5)74-48-50-77(51-49-74)99-87-45-25-24-40-82(87)84-57-71(56-83(73)95(84)99)72-60-90-92-91(61-72)101(94-80(67-36-20-10-21-37-67)43-27-44-81(94)68-38-22-11-23-39-68)89-59-70(64-30-14-7-15-31-64)47-53-86(89)98(92)85-52-46-69(63-28-12-6-13-29-63)58-88(85)100(90)93-78(65-32-16-8-17-33-65)41-26-42-79(93)66-34-18-9-19-35-66/h6-62H,1-5H3
• InChIKey: KMTWVMQLBPTBQE-UHFFFAOYSA-N
• XLogP: 24.14
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.48
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene?

The IUPAC name of 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene (CID 174121126) is 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene.

What is the SMILES notation for 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene?

The canonical SMILES for 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene is CC(C)(C)c1cc2cc(c1)C(C)(C)c1ccc(cc1)-n1c3ccccc3c3cc(-c4cc5c6c(c4)N(c4c(-c7ccccc7)cccc4-c4ccccc4)c4cc(-c7ccccc7)ccc4B6c4ccc(-c6ccccc6)cc4N5c4c(-c5ccccc5)cccc4-c4ccccc4)cc-2c31.

What is the InChIKey of 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene?

The InChIKey is KMTWVMQLBPTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H72BN3/c1-96(2,3)75-54-73-55-76(62-75)97(4,5)74-48-50-77(51-49-74)99-87-45-25-24-40-82(87)84-57-71(56-83(73)95(84)99)72-60-90-92-91(61-72)101(94-80(67-36-20-10-21-37-67)43-27-44-81(94)68-38-22-11-23-39-68)89-59-70(64-30-14-7-15-31-64)47-53-86(89)98(92)85-52-46-69(63-28-12-6-13-29-63)58-88(85)100(90)93-78(65-32-16-8-17-33-65)41-26-42-79(93)66-34-18-9-19-35-66/h6-62H,1-5H3.

What are the key properties of 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene?

11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene has a molecular weight of 1290.48 g/mol, XLogP of 24.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-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(20),16,18-nonaene is sourced from PubChem (CID 174121126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).