11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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

C64H62BN3O — CID 176735701

About 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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

11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 176735701) has the molecular formula C64H62BN3O and a molecular weight of 900.03 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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: 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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: 176735701
• Molecular Formula: C64H62BN3O
• Molecular Weight: 900.03 g/mol
• Exact Mass: 899.50
• IUPAC Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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: CCCCc1cc(CCCC)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(C(C)(C)C)cc2c43)c(CCCC)c1
• InChI: InChI=1S/C64H62BN3O/c1-7-10-21-42-36-43(22-11-8-2)63(44(37-42)23-12-9-3)68-58-40-46(66-54-28-17-13-24-48(54)49-25-14-18-29-55(49)66)32-34-52(58)65-53-35-33-47(67-56-30-19-15-26-50(56)51-27-16-20-31-57(51)67)41-60(53)69-61-39-45(64(4,5)6)38-59(68)62(61)65/h13-20,24-41H,7-12,21-23H2,1-6H3
• InChIKey: ULEDHRRXLOIMKM-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.03
LogP ≤ 5	15.61
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 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 176735701) is 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 CCCCc1cc(CCCC)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(C(C)(C)C)cc2c43)c(CCCC)c1.

What is the InChIKey of 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 ULEDHRRXLOIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62BN3O/c1-7-10-21-42-36-43(22-11-8-2)63(44(37-42)23-12-9-3)68-58-40-46(66-54-28-17-13-24-48(54)49-25-14-18-29-55(49)66)32-34-52(58)65-53-35-33-47(67-56-30-19-15-26-50(56)51-27-16-20-31-57(51)67)41-60(53)69-61-39-45(64(4,5)6)38-59(68)62(61)65/h13-20,24-41H,7-12,21-23H2,1-6H3.

What are the key properties of 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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?

11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 900.03 g/mol, XLogP of 15.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,4,6-tributylphenyl)-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 176735701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).