1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole

C59H62BNO2 — CID 174065025

About 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole

1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole (PubChem CID 174065025) has the molecular formula C59H62BNO2 and a molecular weight of 827.96 g/mol. Its IUPAC name is 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole
• PubChem CID: 174065025
• Molecular Formula: C59H62BNO2
• Molecular Weight: 827.96 g/mol
• Exact Mass: 827.49
• IUPAC Name: 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5c(C67CC8CC(CC(C8)C6)C7)cccc5c5cccc(C67CC8CC9CC(C6)C9(C8)C7)c54)cc(c31)O2
• InChI: InChI=1S/C59H62BNO2/c1-55(2,3)37-13-15-48-46(22-37)60-47-23-38(56(4,5)6)14-16-49(47)63-51-25-41(24-50(62-48)52(51)60)61-53-42(9-7-11-44(53)57-26-33-17-34(27-57)19-35(18-33)28-57)43-10-8-12-45(54(43)61)58-29-36-20-39-21-40(31-58)59(39,30-36)32-58/h7-16,22-25,33-36,39-40H,17-21,26-32H2,1-6H3
• InChIKey: ODIDWURNVGQJIV-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.96
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole?

The IUPAC name of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole (CID 174065025) is 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole.

What is the SMILES notation for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole?

The canonical SMILES for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-n4c5c(C67CC8CC(CC(C8)C6)C7)cccc5c5cccc(C67CC8CC9CC(C6)C9(C8)C7)c54)cc(c31)O2.

What is the InChIKey of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole?

The InChIKey is ODIDWURNVGQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62BNO2/c1-55(2,3)37-13-15-48-46(22-37)60-47-23-38(56(4,5)6)14-16-49(47)63-51-25-41(24-50(62-48)52(51)60)61-53-42(9-7-11-44(53)57-26-33-17-34(27-57)19-35(18-33)28-57)43-10-8-12-45(54(43)61)58-29-36-20-39-21-40(31-58)59(39,30-36)32-58/h7-16,22-25,33-36,39-40H,17-21,26-32H2,1-6H3.

What are the key properties of 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole?

1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole has a molecular weight of 827.96 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-9-(4,18-ditert-butyl-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-11-yl)-8-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)carbazole is sourced from PubChem (CID 174065025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).