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)-3,6-dimethylcarbazole

C32H22BNO2 — CID 163727345

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)-3,6-dimethylcarbazole

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)-3,6-dimethylcarbazole (PubChem CID 163727345) has the molecular formula C32H22BNO2 and a molecular weight of 463.35 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)-3,6-dimethylcarbazole.

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)-3,6-dimethylcarbazole
• PubChem CID: 163727345
• Molecular Formula: C32H22BNO2
• Molecular Weight: 463.35 g/mol
• Exact Mass: 463.17
• 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)-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C32H22BNO2/c1-19-11-13-26-22(15-19)23-16-20(2)12-14-27(23)34(26)21-17-30-32-31(18-21)36-29-10-6-4-8-25(29)33(32)24-7-3-5-9-28(24)35-30/h3-18H,1-2H3
• InChIKey: KWSQKFJUJCQHTJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.35
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)-3,6-dimethylcarbazole?

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)-3,6-dimethylcarbazole (CID 163727345) 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)-3,6-dimethylcarbazole.

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)-3,6-dimethylcarbazole?

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)-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.

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)-3,6-dimethylcarbazole?

The InChIKey is KWSQKFJUJCQHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BNO2/c1-19-11-13-26-22(15-19)23-16-20(2)12-14-27(23)34(26)21-17-30-32-31(18-21)36-29-10-6-4-8-25(29)33(32)24-7-3-5-9-28(24)35-30/h3-18H,1-2H3.

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)-3,6-dimethylcarbazole?

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)-3,6-dimethylcarbazole has a molecular weight of 463.35 g/mol, XLogP of 6.13, 1 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)-3,6-dimethylcarbazole is sourced from PubChem (CID 163727345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).