18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C129H85B3N6O3 — CID 161139543

About 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 161139543) has the molecular formula C129H85B3N6O3 and a molecular weight of 1799.57 g/mol. Its IUPAC name is 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
• PubChem CID: 161139543
• Molecular Formula: C129H85B3N6O3
• Molecular Weight: 1799.57 g/mol
• Exact Mass: 1798.70
• IUPAC Name: 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)OB3c5ccccc5-c5ccccc5N34)cc21.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)OB5c7ccccc7-c7ccccc7N56)c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc(-c3cccc(-c5ccc6c(c5)OB5c7ccccc7-c7ccccc7N56)c3)ccc2n4-c2ccccc2)cc1
• InChI: InChI=1S/C54H34BN3O.C42H27BN2O.C33H24BNO/c1-3-16-39(17-4-1)56-48-24-11-8-22-43(48)45-33-53-46(34-52(45)56)44-31-37(26-28-49(44)57(53)40-18-5-2-6-19-40)35-14-13-15-36(30-35)38-27-29-51-54(32-38)59-55-47-23-10-7-20-41(47)42-21-9-12-25-50(42)58(51)55;1-2-13-32(14-3-1)44-38-19-8-5-17-35(38)36-26-30(21-23-39(36)44)28-11-10-12-29(25-28)31-22-24-41-42(27-31)46-43-37-18-7-4-15-33(37)34-16-6-9-20-40(34)45(41)43;1-33(2)27-12-6-3-9-23(27)24-17-15-21(19-28(24)33)22-16-18-31-32(20-22)36-34-29-13-7-4-10-25(29)26-11-5-8-14-30(26)35(31)34/h1-34H;1-27H;3-20H,1-2H3
• InChIKey: UNGDKGHYMONKSR-UHFFFAOYSA-N
• XLogP: 30.71
• TPSA: 52.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1799.57
LogP ≤ 5	30.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 161139543) is 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)OB3c5ccccc5-c5ccccc5N34)cc21.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)OB5c7ccccc7-c7ccccc7N56)c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc(-c3cccc(-c5ccc6c(c5)OB5c7ccccc7-c7ccccc7N56)c3)ccc2n4-c2ccccc2)cc1.

What is the InChIKey of 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The InChIKey is UNGDKGHYMONKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BN3O.C42H27BN2O.C33H24BNO/c1-3-16-39(17-4-1)56-48-24-11-8-22-43(48)45-33-53-46(34-52(45)56)44-31-37(26-28-49(44)57(53)40-18-5-2-6-19-40)35-14-13-15-36(30-35)38-27-29-51-54(32-38)59-55-47-23-10-7-20-41(47)42-21-9-12-25-50(42)58(51)55;1-2-13-32(14-3-1)44-38-19-8-5-17-35(38)36-26-30(21-23-39(36)44)28-11-10-12-29(25-28)31-22-24-41-42(27-31)46-43-37-18-7-4-15-33(37)34-16-6-9-20-40(34)45(41)43;1-33(2)27-12-6-3-9-23(27)24-17-15-21(19-28(24)33)22-16-18-31-32(20-22)36-34-29-13-7-4-10-25(29)26-11-5-8-14-30(26)35(31)34/h1-34H;1-27H;3-20H,1-2H3.

What are the key properties of 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 1799.57 g/mol, XLogP of 30.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 161139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).