11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile

C100H52B2N8O4 — CID 174148461

About 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile

11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile (PubChem CID 174148461) has the molecular formula C100H52B2N8O4 and a molecular weight of 1451.19 g/mol. Its IUPAC name is 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile.

Molecular Properties

• Compound Name: 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile
• PubChem CID: 174148461
• Molecular Formula: C100H52B2N8O4
• Molecular Weight: 1451.19 g/mol
• Exact Mass: 1450.43
• IUPAC Name: 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile
• SMILES: N#Cc1cc2c(cc1-c1ccccc1-n1c3ccccc3c3ccccc31)B1c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)c(C#N)cc3Oc3cc(-c4cccc5c4c4ccccc4n5-c4cc5c(cc4C#N)Oc4cccc6c4B5c4cc(-n5c7ccccc7c7ccccc75)c(C#N)cc4O6)cc(c31)O2
• InChI: InChI=1S/C100H52B2N8O4/c103-53-58-45-92-74(49-72(58)69-27-7-16-37-84(69)107-78-31-10-1-21-63(78)64-22-2-11-32-79(64)107)101-75-50-73(70-28-8-17-38-85(70)108-80-33-12-3-23-65(80)66-24-4-13-34-81(66)108)59(54-104)46-93(75)114-97-44-57(43-96(113-92)100(97)101)62-30-19-40-87-98(62)71-29-9-18-39-86(71)110(87)89-52-77-95(48-61(89)56-106)112-91-42-20-41-90-99(91)102(77)76-51-88(60(55-105)47-94(76)111-90)109-82-35-14-5-25-67(82)68-26-6-15-36-83(68)109/h1-52H
• InChIKey: BLJFSELQGZRSLV-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 151.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.19
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile?

The IUPAC name of 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile (CID 174148461) is 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile.

What is the SMILES notation for 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile?

The canonical SMILES for 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile is N#Cc1cc2c(cc1-c1ccccc1-n1c3ccccc3c3ccccc31)B1c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)c(C#N)cc3Oc3cc(-c4cccc5c4c4ccccc4n5-c4cc5c(cc4C#N)Oc4cccc6c4B5c4cc(-n5c7ccccc7c7ccccc75)c(C#N)cc4O6)cc(c31)O2.

What is the InChIKey of 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile?

The InChIKey is BLJFSELQGZRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H52B2N8O4/c103-53-58-45-92-74(49-72(58)69-27-7-16-37-84(69)107-78-31-10-1-21-63(78)64-22-2-11-32-79(64)107)101-75-50-73(70-28-8-17-38-85(70)108-80-33-12-3-23-65(80)66-24-4-13-34-81(66)108)59(54-104)46-93(75)114-97-44-57(43-96(113-92)100(97)101)62-30-19-40-87-98(62)71-29-9-18-39-86(71)110(87)89-52-77-95(48-61(89)56-106)112-91-42-20-41-90-99(91)102(77)76-51-88(60(55-105)47-94(76)111-90)109-82-35-14-5-25-67(82)68-26-6-15-36-83(68)109/h1-52H.

What are the key properties of 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile?

11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile has a molecular weight of 1451.19 g/mol, XLogP of 20.02, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-(18-carbazol-9-yl-5,17-dicyano-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-4-yl)carbazol-4-yl]-4,18-bis(2-carbazol-9-ylphenyl)-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-nonaene-5,17-dicarbonitrile is sourced from PubChem (CID 174148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).