9-[11-(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),14,16,18-nonaen-4-yl]carbazole

C42H26BNO2 — CID 177104606

About 9-[11-(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),14,16,18-nonaen-4-yl]carbazole

9-[11-(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),14,16,18-nonaen-4-yl]carbazole (PubChem CID 177104606) has the molecular formula C42H26BNO2 and a molecular weight of 587.49 g/mol. Its IUPAC name is 9-[11-(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),14,16,18-nonaen-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[11-(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),14,16,18-nonaen-4-yl]carbazole
• PubChem CID: 177104606
• Molecular Formula: C42H26BNO2
• Molecular Weight: 587.49 g/mol
• Exact Mass: 587.21
• IUPAC Name: 9-[11-(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),14,16,18-nonaen-4-yl]carbazole
• SMILES: c1ccc(-c2cccc(-c3cc4c5c(c3)-c3ccccc3OB5c3cc(-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1
• InChI: InChI=1S/C42H26BNO2/c1-2-11-27(12-3-1)28-13-10-14-29(23-28)30-24-35-34-17-6-9-20-39(34)46-43-36-26-31(21-22-40(36)45-41(25-30)42(35)43)44-37-18-7-4-15-32(37)33-16-5-8-19-38(33)44/h1-26H
• InChIKey: CRGKZYBZXTUDPS-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-[11-(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),14,16,18-nonaen-4-yl]carbazole?

The IUPAC name of 9-[11-(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),14,16,18-nonaen-4-yl]carbazole (CID 177104606) is 9-[11-(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),14,16,18-nonaen-4-yl]carbazole.

What is the SMILES notation for 9-[11-(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),14,16,18-nonaen-4-yl]carbazole?

The canonical SMILES for 9-[11-(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),14,16,18-nonaen-4-yl]carbazole is c1ccc(-c2cccc(-c3cc4c5c(c3)-c3ccccc3OB5c3cc(-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1.

What is the InChIKey of 9-[11-(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),14,16,18-nonaen-4-yl]carbazole?

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

What are the key properties of 9-[11-(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),14,16,18-nonaen-4-yl]carbazole?

9-[11-(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),14,16,18-nonaen-4-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-[11-(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),14,16,18-nonaen-4-yl]carbazole is sourced from PubChem (CID 177104606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).