9-(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)-3-(10-phenylanthracen-9-yl)carbazole

C50H30BNO2 — CID 171783235

About 9-(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)-3-(10-phenylanthracen-9-yl)carbazole

9-(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)-3-(10-phenylanthracen-9-yl)carbazole (PubChem CID 171783235) has the molecular formula C50H30BNO2 and a molecular weight of 687.61 g/mol. Its IUPAC name is 9-(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)-3-(10-phenylanthracen-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-(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)-3-(10-phenylanthracen-9-yl)carbazole
• PubChem CID: 171783235
• Molecular Formula: C50H30BNO2
• Molecular Weight: 687.61 g/mol
• Exact Mass: 687.24
• IUPAC Name: 9-(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)-3-(10-phenylanthracen-9-yl)carbazole
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3n4-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1
• InChI: InChI=1S/C50H30BNO2/c1-2-14-31(15-3-1)48-35-17-4-6-19-37(35)49(38-20-7-5-18-36(38)48)32-26-27-43-39(28-32)34-16-8-11-23-42(34)52(43)33-29-46-50-47(30-33)54-45-25-13-10-22-41(45)51(50)40-21-9-12-24-44(40)53-46/h1-30H
• InChIKey: GBGVFMFFGVKJIU-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.61
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(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)-3-(10-phenylanthracen-9-yl)carbazole?

The IUPAC name of 9-(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)-3-(10-phenylanthracen-9-yl)carbazole (CID 171783235) is 9-(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)-3-(10-phenylanthracen-9-yl)carbazole.

What is the SMILES notation for 9-(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)-3-(10-phenylanthracen-9-yl)carbazole?

The canonical SMILES for 9-(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)-3-(10-phenylanthracen-9-yl)carbazole is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3n4-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc23)cc1.

What is the InChIKey of 9-(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)-3-(10-phenylanthracen-9-yl)carbazole?

The InChIKey is GBGVFMFFGVKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30BNO2/c1-2-14-31(15-3-1)48-35-17-4-6-19-37(35)49(38-20-7-5-18-36(38)48)32-26-27-43-39(28-32)34-16-8-11-23-42(34)52(43)33-29-46-50-47(30-33)54-45-25-13-10-22-41(45)51(50)40-21-9-12-24-44(40)53-46/h1-30H.

What are the key properties of 9-(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)-3-(10-phenylanthracen-9-yl)carbazole?

9-(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)-3-(10-phenylanthracen-9-yl)carbazole has a molecular weight of 687.61 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(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)-3-(10-phenylanthracen-9-yl)carbazole is sourced from PubChem (CID 171783235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).