3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole

C61H37BN2O2 — CID 157229126

About 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 157229126) has the molecular formula C61H37BN2O2 and a molecular weight of 840.79 g/mol. Its IUPAC name is 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 157229126
• Molecular Formula: C61H37BN2O2
• Molecular Weight: 840.79 g/mol
• Exact Mass: 840.29
• IUPAC Name: 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4Cc4c(-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)cccc4-5)ccc32)cc1
• InChI: InChI=1S/C61H37BN2O2/c1-2-14-40(15-3-1)63-52-23-8-4-16-44(52)47-32-37(28-30-55(47)63)38-29-31-56-48(33-38)45-17-5-9-24-53(45)64(56)54-25-13-20-43-42-19-12-18-41(46(42)36-49(43)54)39-34-59-61-60(35-39)66-58-27-11-7-22-51(58)62(61)50-21-6-10-26-57(50)65-59/h1-35H,36H2
• InChIKey: FTXFYHJTDXHDDW-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.79
LogP ≤ 5	13.51
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-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole (CID 157229126) is 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4Cc4c(-c6cc7c8c(c6)Oc6ccccc6B8c6ccccc6O7)cccc4-5)ccc32)cc1.

What is the InChIKey of 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is FTXFYHJTDXHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37BN2O2/c1-2-14-40(15-3-1)63-52-23-8-4-16-44(52)47-32-37(28-30-55(47)63)38-29-31-56-48(33-38)45-17-5-9-24-53(45)64(56)54-25-13-20-43-42-19-12-18-41(46(42)36-49(43)54)39-34-59-61-60(35-39)66-58-27-11-7-22-51(58)62(61)50-21-6-10-26-57(50)65-59/h1-35H,36H2.

What are the key properties of 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 840.79 g/mol, XLogP of 13.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 157229126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).