3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole

C60H36BN3O2 — CID 177104596

About 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole

3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole (PubChem CID 177104596) has the molecular formula C60H36BN3O2 and a molecular weight of 841.78 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole
• PubChem CID: 177104596
• Molecular Formula: C60H36BN3O2
• Molecular Weight: 841.78 g/mol
• Exact Mass: 841.29
• IUPAC Name: 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole
• SMILES: c1cc(-c2ccc3c(c2)B2Oc4ccccc4-c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(c42)O3)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C60H36BN3O2/c1-7-22-51-42(16-1)43-17-2-8-23-52(43)62(51)39-15-13-14-37(32-39)38-28-31-58-50(33-38)61-60-49(47-21-6-12-27-57(47)66-61)35-41(36-59(60)65-58)64-55-26-11-5-20-46(55)48-34-40(29-30-56(48)64)63-53-24-9-3-18-44(53)45-19-4-10-25-54(45)63/h1-36H
• InChIKey: QNPJYFMCMUGSBA-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 33.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.78
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole (CID 177104596) is 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole is c1cc(-c2ccc3c(c2)B2Oc4ccccc4-c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(c42)O3)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole?

The InChIKey is QNPJYFMCMUGSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36BN3O2/c1-7-22-51-42(16-1)43-17-2-8-23-52(43)62(51)39-15-13-14-37(32-39)38-28-31-58-50(33-38)61-60-49(47-21-6-12-27-57(47)66-61)35-41(36-59(60)65-58)64-55-26-11-5-20-46(55)48-34-40(29-30-56(48)64)63-53-24-9-3-18-44(53)45-19-4-10-25-54(45)63/h1-36H.

What are the key properties of 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole?

3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole has a molecular weight of 841.78 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-11-yl]carbazole is sourced from PubChem (CID 177104596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).