9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole

C48H29BN2O2 — CID 163701316

About 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole

9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole (PubChem CID 163701316) has the molecular formula C48H29BN2O2 and a molecular weight of 676.58 g/mol. Its IUPAC name is 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole.

Molecular Properties

• Compound Name: 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole
• PubChem CID: 163701316
• Molecular Formula: C48H29BN2O2
• Molecular Weight: 676.58 g/mol
• Exact Mass: 676.23
• IUPAC Name: 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole
• SMILES: c1ccc(-c2cc3c4c(c2)Oc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2O3)cc1
• InChI: InChI=1S/C48H29BN2O2/c1-2-12-30(13-3-1)31-26-46-48-47(27-31)53-45-29-33(51-42-20-10-6-16-36(42)37-17-7-11-21-43(37)51)23-25-39(45)49(48)38-24-22-32(28-44(38)52-46)50-40-18-8-4-14-34(40)35-15-5-9-19-41(35)50/h1-29H
• InChIKey: KBFZUXPIDZRIQZ-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 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole?

The IUPAC name of 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole (CID 163701316) is 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole.

What is the SMILES notation for 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole?

The canonical SMILES for 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole is c1ccc(-c2cc3c4c(c2)Oc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2O3)cc1.

What is the InChIKey of 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole?

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

What are the key properties of 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole?

9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole 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 9-(17-carbazol-9-yl-11-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(20),16,18-nonaen-5-yl)carbazole is sourced from PubChem (CID 163701316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).