9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole

C42H26BNO2 — CID 177104457

About 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole

9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole (PubChem CID 177104457) has the molecular formula C42H26BNO2 and a molecular weight of 587.49 g/mol. Its IUPAC name is 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole.

Molecular Properties

• Compound Name: 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole
• PubChem CID: 177104457
• Molecular Formula: C42H26BNO2
• Molecular Weight: 587.49 g/mol
• Exact Mass: 587.21
• IUPAC Name: 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole
• SMILES: c1ccc(-c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4Oc3ccc(-n4c6ccccc6c6ccccc64)cc3-5)c2)cc1
• InChI: InChI=1S/C42H26BNO2/c1-2-10-27(11-3-1)28-12-8-13-29(24-28)30-20-22-36-41(25-30)45-40-19-9-16-34-35-26-31(21-23-39(35)46-43(36)42(34)40)44-37-17-6-4-14-32(37)33-15-5-7-18-38(33)44/h1-26H
• InChIKey: GPQSLIQQLJAZBC-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	9.39
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-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole?

The IUPAC name of 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole (CID 177104457) is 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole.

What is the SMILES notation for 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole?

The canonical SMILES for 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole is c1ccc(-c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4Oc3ccc(-n4c6ccccc6c6ccccc64)cc3-5)c2)cc1.

What is the InChIKey of 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole?

The InChIKey is GPQSLIQQLJAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BNO2/c1-2-10-27(11-3-1)28-12-8-13-29(24-28)30-20-22-36-41(25-30)45-40-19-9-16-34-35-26-31(21-23-39(35)46-43(36)42(34)40)44-37-17-6-4-14-32(37)33-15-5-7-18-38(33)44/h1-26H.

What are the key properties of 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole?

9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole has a molecular weight of 587.49 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]carbazole is sourced from PubChem (CID 177104457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).