11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 174112713) has the molecular formula C58H71BN2 and a molecular weight of 807.03 g/mol. Its IUPAC name is 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	174112713
Molecular Formula	C58H71BN2
Molecular Weight	807.03 g/mol
Exact Mass	806.57
IUPAC Name	11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	Cc1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3ccc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3C)c3cc(C45CC6CC(CC(C6)C4)C5)cc1c32
InChI	InChI=1S/C58H71BN2/c1-35-23-40(54(3,4)5)16-20-47(35)60-49-22-18-42(56(9,10)11)28-46(49)59-45-19-15-43(57(12,13)14)29-50(45)61(48-21-17-41(24-36(48)2)55(6,7)8)52-31-44(30-51(60)53(52)59)58-32-37-25-38(33-58)27-39(26-37)34-58/h15-24,28-31,37-39H,25-27,32-34H2,1-14H3
InChIKey	WIFGDGWBQBHYER-UHFFFAOYSA-N
XLogP	14.04
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 174112713) is 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3ccc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3C)c3cc(C45CC6CC(CC(C6)C4)C5)cc1c32.

What is the InChIKey of 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is WIFGDGWBQBHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71BN2/c1-35-23-40(54(3,4)5)16-20-47(35)60-49-22-18-42(56(9,10)11)28-46(49)59-45-19-15-43(57(12,13)14)29-50(45)61(48-21-17-41(24-36(48)2)55(6,7)8)52-31-44(30-51(60)53(52)59)58-32-37-25-38(33-58)27-39(26-37)34-58/h15-24,28-31,37-39H,25-27,32-34H2,1-14H3.

What are the key properties of 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 807.03 g/mol, XLogP of 14.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 174112713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).