5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

C55H32BNO2 — CID 171596793

About 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (PubChem CID 171596793) has the molecular formula C55H32BNO2 and a molecular weight of 749.68 g/mol. Its IUPAC name is 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole].

Molecular Properties

• Compound Name: 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
• PubChem CID: 171596793
• Molecular Formula: C55H32BNO2
• Molecular Weight: 749.68 g/mol
• Exact Mass: 749.25
• IUPAC Name: 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
• SMILES: c1ccc(-c2ccc3c(c2)B2c4ccccc4Oc4cc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc(c42)O3)cc1
• InChI: InChI=1S/C55H32BNO2/c1-2-14-33(15-3-1)34-26-27-51-47(28-34)56-46-23-11-13-25-50(46)58-52-29-35(30-53(59-51)54(52)56)57-48-24-12-7-19-39(48)41-31-40-38-18-6-10-22-44(38)55(45(40)32-49(41)57)42-20-8-4-16-36(42)37-17-5-9-21-43(37)55/h1-32H
• InChIKey: SYCGPZOGBZXOEE-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.68
LogP ≤ 5	11.52
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 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?

The IUPAC name of 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (CID 171596793) is 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole].

What is the SMILES notation for 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?

The canonical SMILES for 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is c1ccc(-c2ccc3c(c2)B2c4ccccc4Oc4cc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc(c42)O3)cc1.

What is the InChIKey of 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?

The InChIKey is SYCGPZOGBZXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32BNO2/c1-2-14-33(15-3-1)34-26-27-51-47(28-34)56-46-23-11-13-25-50(46)58-52-29-35(30-53(59-51)54(52)56)57-48-24-12-7-19-39(48)41-31-40-38-18-6-10-22-44(38)55(45(40)32-49(41)57)42-20-8-4-16-36(42)37-17-5-9-21-43(37)55/h1-32H.

What are the key properties of 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?

5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] has a molecular weight of 749.68 g/mol, XLogP of 11.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(4-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is sourced from PubChem (CID 171596793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).