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)-1-(3-methylcarbazol-9-yl)carbazole

C43H27BN2O2 — CID 174112037

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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-9-yl)carbazole (PubChem CID 174112037) has the molecular formula C43H27BN2O2 and a molecular weight of 614.51 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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-9-yl)carbazole
• PubChem CID: 174112037
• Molecular Formula: C43H27BN2O2
• Molecular Weight: 614.51 g/mol
• Exact Mass: 614.22
• 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)-1-(3-methylcarbazol-9-yl)carbazole
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c3ccccc3n(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c12
• InChI: InChI=1S/C43H27BN2O2/c1-26-21-22-36-31(23-26)29-12-3-7-17-35(29)46(36)37-18-10-13-30-28-11-2-6-16-34(28)45(43(30)37)27-24-40-42-41(25-27)48-39-20-9-5-15-33(39)44(42)32-14-4-8-19-38(32)47-40/h2-25H,1H3
• InChIKey: DMESKADKXNXVBR-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-9-yl)carbazole (CID 174112037) 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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-9-yl)carbazole is Cc1ccc2c(c1)c1ccccc1n2-c1cccc2c3ccccc3n(-c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c12.

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)-1-(3-methylcarbazol-9-yl)carbazole?

The InChIKey is DMESKADKXNXVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2O2/c1-26-21-22-36-31(23-26)29-12-3-7-17-35(29)46(36)37-18-10-13-30-28-11-2-6-16-34(28)45(43(30)37)27-24-40-42-41(25-27)48-39-20-9-5-15-33(39)44(42)32-14-4-8-19-38(32)47-40/h2-25H,1H3.

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)-1-(3-methylcarbazol-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)-1-(3-methylcarbazol-9-yl)carbazole has a molecular weight of 614.51 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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)-1-(3-methylcarbazol-9-yl)carbazole is sourced from PubChem (CID 174112037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).