3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole

C67H61BN2O2 — CID 163620436

About 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole

3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole (PubChem CID 163620436) has the molecular formula C67H61BN2O2 and a molecular weight of 937.05 g/mol. Its IUPAC name is 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole
• PubChem CID: 163620436
• Molecular Formula: C67H61BN2O2
• Molecular Weight: 937.05 g/mol
• Exact Mass: 936.48
• IUPAC Name: 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole
• SMILES: CCCCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-n2c4c(c5cc(C)ccc52)CC(CCCC)C=C4)cc1O3
• InChI: InChI=1S/C67H61BN2O2/c1-7-9-17-43-24-32-59-53(36-43)52-35-42(3)23-31-58(52)69(59)48-27-29-56-62(39-48)71-65-50(45-19-13-11-14-20-45)41-51(46-21-15-12-16-22-46)66-64(65)68(56)57-30-28-49(40-63(57)72-66)70-60-33-25-44(18-10-8-2)37-54(60)55-38-47(67(4,5)6)26-34-61(55)70/h11-16,19-35,37-41,43H,7-10,17-18,36H2,1-6H3
• InChIKey: HNQITZCSGLBHRB-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.05
LogP ≤ 5	16.11
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-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The IUPAC name of 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole (CID 163620436) is 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole.

What is the SMILES notation for 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The canonical SMILES for 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole is CCCCc1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-n2c4c(c5cc(C)ccc52)CC(CCCC)C=C4)cc1O3.

What is the InChIKey of 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

The InChIKey is HNQITZCSGLBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61BN2O2/c1-7-9-17-43-24-32-59-53(36-43)52-35-42(3)23-31-58(52)69(59)48-27-29-56-62(39-48)71-65-50(45-19-13-11-14-20-45)41-51(46-21-15-12-16-22-46)66-64(65)68(56)57-30-28-49(40-63(57)72-66)70-60-33-25-44(18-10-8-2)37-54(60)55-38-47(67(4,5)6)26-34-61(55)70/h11-16,19-35,37-41,43H,7-10,17-18,36H2,1-6H3.

What are the key properties of 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole?

3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole has a molecular weight of 937.05 g/mol, XLogP of 16.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-6-tert-butyl-9-[17-(3-butyl-6-methyl-3,4-dihydrocarbazol-9-yl)-10,12-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazole is sourced from PubChem (CID 163620436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).