N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine

C75H88BN3 — CID 166497464

About N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine

N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine (PubChem CID 166497464) has the molecular formula C75H88BN3 and a molecular weight of 1042.36 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine
• PubChem CID: 166497464
• Molecular Formula: C75H88BN3
• Molecular Weight: 1042.36 g/mol
• Exact Mass: 1041.71
• IUPAC Name: N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine
• SMILES: Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C75H88BN3/c1-45-23-21-22-24-61(45)77(47-27-25-46(26-28-47)67(2,3)4)50-35-64-66-65(36-50)79(49-30-32-52-54(34-49)71(11,12)42-69(52,7)8)63-40-58-56(73(15,16)44-75(58,19)20)38-60(63)76(66)59-37-55-57(74(17,18)43-72(55,13)14)39-62(59)78(64)48-29-31-51-53(33-48)70(9,10)41-68(51,5)6/h21-40H,41-44H2,1-20H3
• InChIKey: LKGGCGNUDGBDBK-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.36
LogP ≤ 5	18.68
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-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine?

The IUPAC name of N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine (CID 166497464) is N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine is Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine?

The InChIKey is LKGGCGNUDGBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H88BN3/c1-45-23-21-22-24-61(45)77(47-27-25-46(26-28-47)67(2,3)4)50-35-64-66-65(36-50)79(49-30-32-52-54(34-49)71(11,12)42-69(52,7)8)63-40-58-56(73(15,16)44-75(58,19)20)38-60(63)76(66)59-37-55-57(74(17,18)43-72(55,13)14)39-62(59)78(64)48-29-31-51-53(33-48)70(9,10)41-68(51,5)6/h21-40H,41-44H2,1-20H3.

What are the key properties of N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine?

N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine has a molecular weight of 1042.36 g/mol, XLogP of 18.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine is sourced from PubChem (CID 166497464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).