21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C69H79BN2 — CID 167393039

About 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167393039) has the molecular formula C69H79BN2 and a molecular weight of 947.22 g/mol. Its IUPAC name is 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167393039
• Molecular Formula: C69H79BN2
• Molecular Weight: 947.22 g/mol
• Exact Mass: 946.63
• IUPAC Name: 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(-c4ccccc4)cc1)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C69H79BN2/c1-43(2)47-36-61-63-62(37-47)72(58-31-27-48(64(3,4)5)38-51(58)46-24-22-45(23-25-46)44-20-18-17-19-21-44)59-39-49(65(6,7)8)26-30-56(59)70(63)57-41-54-55(69(15,16)35-34-68(54,13)14)42-60(57)71(61)50-28-29-52-53(40-50)67(11,12)33-32-66(52,9)10/h17-31,36-43H,32-35H2,1-16H3
• InChIKey: WTLLNHHSBOAUFP-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.22
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167393039) is 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(-c4ccccc4)cc1)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is WTLLNHHSBOAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79BN2/c1-43(2)47-36-61-63-62(37-47)72(58-31-27-48(64(3,4)5)38-51(58)46-24-22-45(23-25-46)44-20-18-17-19-21-44)59-39-49(65(6,7)8)26-30-56(59)70(63)57-41-54-55(69(15,16)35-34-68(54,13)14)42-60(57)71(61)50-28-29-52-53(40-50)67(11,12)33-32-66(52,9)10/h17-31,36-43H,32-35H2,1-16H3.

What are the key properties of 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 947.22 g/mol, XLogP of 17.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167393039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).