21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

C56H55BN2 — CID 148979760

About 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (PubChem CID 148979760) has the molecular formula C56H55BN2 and a molecular weight of 766.88 g/mol. Its IUPAC name is 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 148979760
• Molecular Formula: C56H55BN2
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.45
• IUPAC Name: 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1ccc(N2c3cccc4c3B(c3ccc(C(C)(C)C)cc3N4c3ccc4c5c(cccc35)CCC4)c3ccc4c(c32)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C56H55BN2/c1-35-23-29-46(41(33-35)36-15-10-9-11-16-36)59-48-22-14-21-47-52(48)57(44-28-26-42-51(53(44)59)56(7,8)32-31-55(42,5)6)43-27-25-39(54(2,3)4)34-49(43)58(47)45-30-24-38-18-12-17-37-19-13-20-40(45)50(37)38/h9-11,13-16,19-30,33-34H,12,17-18,31-32H2,1-8H3
• InChIKey: PVMPYWHHLRSEJU-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	13.03
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-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (CID 148979760) is 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is Cc1ccc(N2c3cccc4c3B(c3ccc(C(C)(C)C)cc3N4c3ccc4c5c(cccc35)CCC4)c3ccc4c(c32)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The InChIKey is PVMPYWHHLRSEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55BN2/c1-35-23-29-46(41(33-35)36-15-10-9-11-16-36)59-48-22-14-21-47-52(48)57(44-28-26-42-51(53(44)59)56(7,8)32-31-55(42,5)6)43-27-25-39(54(2,3)4)34-49(43)58(47)45-30-24-38-18-12-17-37-19-13-20-40(45)50(37)38/h9-11,13-16,19-30,33-34H,12,17-18,31-32H2,1-8H3.

What are the key properties of 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene has a molecular weight of 766.88 g/mol, XLogP of 13.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 148979760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).