5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole

C42H23BN2O2 — CID 145320651

About 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole

5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole (PubChem CID 145320651) has the molecular formula C42H23BN2O2 and a molecular weight of 598.47 g/mol. Its IUPAC name is 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole
• PubChem CID: 145320651
• Molecular Formula: C42H23BN2O2
• Molecular Weight: 598.47 g/mol
• Exact Mass: 598.19
• IUPAC Name: 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole
• SMILES: c1ccc2c(c#1)Oc1cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)cc3c1B2c1ccccc1O3
• InChI: InChI=1S/C42H23BN2O2/c1-2-12-26(13-3-1)44-34-18-8-4-14-28(34)30-24-31-29-15-5-9-19-35(29)45(37(31)25-36(30)44)27-22-40-42-41(23-27)47-39-21-11-7-17-33(39)43(42)32-16-6-10-20-38(32)46-40/h1-10,12-20,22-25H
• InChIKey: OMEVABDJMSEDNA-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	8.21
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 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole?

The IUPAC name of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole (CID 145320651) is 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole.

What is the SMILES notation for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole?

The canonical SMILES for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole is c1ccc2c(c#1)Oc1cc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)cc3c1B2c1ccccc1O3.

What is the InChIKey of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole?

The InChIKey is OMEVABDJMSEDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BN2O2/c1-2-12-26(13-3-1)44-34-18-8-4-14-28(34)30-24-31-29-15-5-9-19-35(29)45(37(31)25-36(30)44)27-22-40-42-41(23-27)47-39-21-11-7-17-33(39)43(42)32-16-6-10-20-38(32)46-40/h1-10,12-20,22-25H.

What are the key properties of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole?

5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole has a molecular weight of 598.47 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,9,11,13(21),15,17,19-octaen-5-yn-11-yl)-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 145320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).