3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

C163H96B3N11O4S2 — CID 159702587

About 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 159702587) has the molecular formula C163H96B3N11O4S2 and a molecular weight of 2369.20 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 159702587
• Molecular Formula: C163H96B3N11O4S2
• Molecular Weight: 2369.20 g/mol
• Exact Mass: 2367.74
• IUPAC Name: 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc3c1B2c1c(cccc1-n1c2ccccc2c2ccccc21)O3.c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6n6c7ccccc7nc56)ccc43)cc3c1B2c1ccccc1S3.c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)B1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc(c31)O2
• InChI: InChI=1S/C66H39BN4O2.C54H32BN3O2.C43H25BN4S2/c1-8-22-54-44(15-1)45-16-2-9-23-55(45)68(54)40-29-32-61-51(35-40)50-21-7-14-28-60(50)71(61)43-38-64-66-65(39-43)73-63-34-31-42(70-58-26-12-5-19-48(58)49-20-6-13-27-59(49)70)37-53(63)67(66)52-36-41(30-33-62(52)72-64)69-56-24-10-3-17-46(56)47-18-4-11-25-57(47)69;1-7-20-42-35(14-1)36-15-2-8-21-43(36)56(42)33-28-29-47-40(30-33)39-18-5-9-22-44(39)57(47)34-31-51-54-52(32-34)60-50-27-13-25-48(53(50)55(54)41-19-6-12-26-49(41)59-51)58-45-23-10-3-16-37(45)38-17-4-11-24-46(38)58;1-5-15-33-28(11-1)29-23-26(47-36-17-7-8-18-37(36)48-35-16-6-4-14-32(35)45-43(47)48)21-22-34(29)46(33)27-24-40-42-41(25-27)50-39-20-10-3-13-31(39)44(42)30-12-2-9-19-38(30)49-40/h1-39H;1-32H;1-25H
• InChIKey: MXUSWPHOSNXCMX-UHFFFAOYSA-N
• XLogP: 35.48
• TPSA: 98.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2369.20
LogP ≤ 5	35.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (CID 159702587) is 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc3c1B2c1c(cccc1-n1c2ccccc2c2ccccc21)O3.c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6n6c7ccccc7nc56)ccc43)cc3c1B2c1ccccc1S3.c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)B1c3cc(-n4c5ccccc5c5ccccc54)ccc3Oc3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc(c31)O2.

What is the InChIKey of 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is MXUSWPHOSNXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39BN4O2.C54H32BN3O2.C43H25BN4S2/c1-8-22-54-44(15-1)45-16-2-9-23-55(45)68(54)40-29-32-61-51(35-40)50-21-7-14-28-60(50)71(61)43-38-64-66-65(39-43)73-63-34-31-42(70-58-26-12-5-19-48(58)49-20-6-13-27-59(49)70)37-53(63)67(66)52-36-41(30-33-62(52)72-64)69-56-24-10-3-17-46(56)47-18-4-11-25-57(47)69;1-7-20-42-35(14-1)36-15-2-8-21-43(36)56(42)33-28-29-47-40(30-33)39-18-5-9-22-44(39)57(47)34-31-51-54-52(32-34)60-50-27-13-25-48(53(50)55(54)41-19-6-12-26-49(41)59-51)58-45-23-10-3-16-37(45)38-17-4-11-24-46(38)58;1-5-15-33-28(11-1)29-23-26(47-36-17-7-8-18-37(36)48-35-16-6-4-14-32(35)45-43(47)48)21-22-34(29)46(33)27-24-40-42-41(25-27)50-39-20-10-3-13-31(39)44(42)30-12-2-9-19-38(30)49-40/h1-39H;1-32H;1-25H.

What are the key properties of 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 2369.20 g/mol, XLogP of 35.48, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-(3-carbazol-9-yl-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 159702587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).