3-[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)carbazol-3-yl]-9-phenylcarbazole

C48H29BN2O2 — CID 123773777

About 3-[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)carbazol-3-yl]-9-phenylcarbazole

3-[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)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 123773777) has the molecular formula C48H29BN2O2 and a molecular weight of 676.58 g/mol. Its IUPAC name is 3-[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)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[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)carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 123773777
• Molecular Formula: C48H29BN2O2
• Molecular Weight: 676.58 g/mol
• Exact Mass: 676.23
• IUPAC Name: 3-[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)carbazol-3-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc32)cc1
• InChI: InChI=1S/C48H29BN2O2/c1-2-12-32(13-3-1)50-40-18-8-4-14-34(40)36-26-30(22-24-42(36)50)31-23-25-43-37(27-31)35-15-5-9-19-41(35)51(43)33-28-46-48-47(29-33)53-45-21-11-7-17-39(45)49(48)38-16-6-10-20-44(38)52-46/h1-29H
• InChIKey: NXLOJVCCHVCAEB-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.58
LogP ≤ 5	10.28
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 3-[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)carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[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)carbazol-3-yl]-9-phenylcarbazole (CID 123773777) is 3-[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)carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[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)carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[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)carbazol-3-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc32)cc1.

What is the InChIKey of 3-[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)carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is NXLOJVCCHVCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29BN2O2/c1-2-12-32(13-3-1)50-40-18-8-4-14-34(40)36-26-30(22-24-42(36)50)31-23-25-43-37(27-31)35-15-5-9-19-41(35)51(43)33-28-46-48-47(29-33)53-45-21-11-7-17-39(45)49(48)38-16-6-10-20-44(38)52-46/h1-29H.

What are the key properties of 3-[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)carbazol-3-yl]-9-phenylcarbazole?

3-[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)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 676.58 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 123773777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).