5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C92H68BN5O — CID 169015226

About 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 169015226) has the molecular formula C92H68BN5O and a molecular weight of 1270.40 g/mol. Its IUPAC name is 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 169015226
• Molecular Formula: C92H68BN5O
• Molecular Weight: 1270.40 g/mol
• Exact Mass: 1269.55
• IUPAC Name: 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
• InChI: InChI=1S/C92H68BN5O/c1-91(2,3)59-44-49-82-71(52-59)72-53-60(92(4,5)6)45-50-83(72)95(82)62-54-86-89-88(56-62)99-87-55-61(94-76-36-18-11-28-65(76)66-29-12-19-37-77(66)94)46-48-74(87)93(89)73-47-43-58(51-85(73)97(86)75-35-17-10-27-63(75)57-25-8-7-9-26-57)64-34-24-42-84(96-78-38-20-13-30-67(78)68-31-14-21-39-79(68)96)90(64)98-80-40-22-15-32-69(80)70-33-16-23-41-81(70)98/h7-56H,1-6H3
• InChIKey: ZUMWXAYOIVCZLJ-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 32.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.40
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 169015226) is 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2.

What is the InChIKey of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ZUMWXAYOIVCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H68BN5O/c1-91(2,3)59-44-49-82-71(52-59)72-53-60(92(4,5)6)45-50-83(72)95(82)62-54-86-89-88(56-62)99-87-55-61(94-76-36-18-11-28-65(76)66-29-12-19-37-77(66)94)46-48-74(87)93(89)73-47-43-58(51-85(73)97(86)75-35-17-10-27-63(75)57-25-8-7-9-26-57)64-34-24-42-84(96-78-38-20-13-30-67(78)68-31-14-21-39-79(68)96)90(64)98-80-40-22-15-32-69(80)70-33-16-23-41-81(70)98/h7-56H,1-6H3.

What are the key properties of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1270.40 g/mol, XLogP of 22.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-17-[2,3-di(carbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 169015226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).