1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole

C205H129B4N3O8 — CID 158623894

About 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole

1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole (PubChem CID 158623894) has the molecular formula C205H129B4N3O8 and a molecular weight of 2805.55 g/mol. Its IUPAC name is 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole.

Molecular Properties

• Compound Name: 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole
• PubChem CID: 158623894
• Molecular Formula: C205H129B4N3O8
• Molecular Weight: 2805.55 g/mol
• Exact Mass: 2804.02
• IUPAC Name: 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole
• SMILES: Cn1c2c(-c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc2c2cccc(-c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21.c1ccc(-c2cc(-c3ccccc3-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c2n3-c2ccccc2)cc1.c1ccc(-n2c3c(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cccc3c3cccc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c32)cc1
• InChI: InChI=1S/C78H47B2NO4.C66H39B2NO4.C61H43N/c1-4-22-48(23-5-1)50-40-59(57-30-12-10-28-55(57)52-44-71-75-72(45-52)83-68-37-19-15-33-64(68)79(75)63-32-14-18-36-67(63)82-71)77-61(42-50)62-43-51(49-24-6-2-7-25-49)41-60(78(62)81(77)54-26-8-3-9-27-54)58-31-13-11-29-56(58)53-46-73-76-74(47-53)85-70-39-21-17-35-66(70)80(76)65-34-16-20-38-69(65)84-73;1-2-18-42(19-3-1)69-65-47(45-22-6-4-20-43(45)40-36-59-63-60(37-40)71-56-33-13-9-29-52(56)67(63)51-28-8-12-32-55(51)70-59)24-16-26-49(65)50-27-17-25-48(66(50)69)46-23-7-5-21-44(46)41-38-61-64-62(39-41)73-58-35-15-11-31-54(58)68(64)53-30-10-14-34-57(53)72-61;1-62-60-56(54-30-16-14-28-52(54)50-38-46(42-20-6-2-7-21-42)36-47(39-50)43-22-8-3-9-23-43)32-18-34-58(60)59-35-19-33-57(61(59)62)55-31-17-15-29-53(55)51-40-48(44-24-10-4-11-25-44)37-49(41-51)45-26-12-5-13-27-45/h1-47H;1-39H;2-41H,1H3
• InChIKey: HYIOEKFCZYDFCD-UHFFFAOYSA-N
• XLogP: 45.82
• TPSA: 88.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2805.55
LogP ≤ 5	45.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole?

The IUPAC name of 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole (CID 158623894) is 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole.

What is the SMILES notation for 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole?

The canonical SMILES for 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole is Cn1c2c(-c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc2c2cccc(-c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21.c1ccc(-c2cc(-c3ccccc3-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c2n3-c2ccccc2)cc1.c1ccc(-n2c3c(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cccc3c3cccc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c32)cc1.

What is the InChIKey of 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole?

The InChIKey is HYIOEKFCZYDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47B2NO4.C66H39B2NO4.C61H43N/c1-4-22-48(23-5-1)50-40-59(57-30-12-10-28-55(57)52-44-71-75-72(45-52)83-68-37-19-15-33-64(68)79(75)63-32-14-18-36-67(63)82-71)77-61(42-50)62-43-51(49-24-6-2-7-25-49)41-60(78(62)81(77)54-26-8-3-9-27-54)58-31-13-11-29-56(58)53-46-73-76-74(47-53)85-70-39-21-17-35-66(70)80(76)65-34-16-20-38-69(65)84-73;1-2-18-42(19-3-1)69-65-47(45-22-6-4-20-43(45)40-36-59-63-60(37-40)71-56-33-13-9-29-52(56)67(63)51-28-8-12-32-55(51)70-59)24-16-26-49(65)50-27-17-25-48(66(50)69)46-23-7-5-21-44(46)41-38-61-64-62(39-41)73-58-35-15-11-31-54(58)68(64)53-30-10-14-34-57(53)72-61;1-62-60-56(54-30-16-14-28-52(54)50-38-46(42-20-6-2-7-21-42)36-47(39-50)43-22-8-3-9-23-43)32-18-34-58(60)59-35-19-33-57(61(59)62)55-31-17-15-29-53(55)51-40-48(44-24-10-4-11-25-44)37-49(41-51)45-26-12-5-13-27-45/h1-47H;1-39H;2-41H,1H3.

What are the key properties of 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole?

1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole has a molecular weight of 2805.55 g/mol, XLogP of 45.82, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-bis[2-(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)phenyl]-9-phenylcarbazole;1,8-bis[2-(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)phenyl]-3,6,9-triphenylcarbazole;1,8-bis[2-(3,5-diphenylphenyl)phenyl]-9-methylcarbazole is sourced from PubChem (CID 158623894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).