N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

C75H80BN3Si — CID 167394359

About N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (PubChem CID 167394359) has the molecular formula C75H80BN3Si and a molecular weight of 1062.38 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• PubChem CID: 167394359
• Molecular Formula: C75H80BN3Si
• Molecular Weight: 1062.38 g/mol
• Exact Mass: 1061.62
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c6c(cccc26)CCC5)c2cc5c(cc2B4c2cc([Si](C)(C)C)ccc2N3c2ccc3c4c(cccc24)CCC3)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C75H80BN3Si/c1-72(2,3)51-28-32-53(33-29-51)77(54-34-30-52(31-35-54)73(4,5)6)55-42-67-71-68(43-55)79(64-38-27-50-21-15-19-48-23-17-25-58(64)70(48)50)66-46-60-59(74(7,8)40-41-75(60,9)10)45-62(66)76(71)61-44-56(80(11,12)13)36-39-65(61)78(67)63-37-26-49-20-14-18-47-22-16-24-57(63)69(47)49/h16-17,22-39,42-46H,14-15,18-21,40-41H2,1-13H3
• InChIKey: XMNCSTDMJFOHHR-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.38
LogP ≤ 5	18.01
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 N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (CID 167394359) is N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c6c(cccc26)CCC5)c2cc5c(cc2B4c2cc([Si](C)(C)C)ccc2N3c2ccc3c4c(cccc24)CCC3)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The InChIKey is XMNCSTDMJFOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80BN3Si/c1-72(2,3)51-28-32-53(33-29-51)77(54-34-30-52(31-35-54)73(4,5)6)55-42-67-71-68(43-55)79(64-38-27-50-21-15-19-48-23-17-25-58(64)70(48)50)66-46-60-59(74(7,8)40-41-75(60,9)10)45-62(66)76(71)61-44-56(80(11,12)13)36-39-65(61)78(67)63-37-26-49-20-14-18-47-22-16-24-57(63)69(47)49/h16-17,22-39,42-46H,14-15,18-21,40-41H2,1-13H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine has a molecular weight of 1062.38 g/mol, XLogP of 18.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-12,18-bis(5,6-dihydro-4H-phenalen-1-yl)-5,5,8,8-tetramethyl-22-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is sourced from PubChem (CID 167394359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).