N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine

C81H82BN3 — CID 174124196

About N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine

N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine (PubChem CID 174124196) has the molecular formula C81H82BN3 and a molecular weight of 1108.38 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine
• PubChem CID: 174124196
• Molecular Formula: C81H82BN3
• Molecular Weight: 1108.38 g/mol
• Exact Mass: 1107.66
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4cccc(C(C)(C)C)c4)c4cccc(C(C)(C)C)c4)cc1B3N(c1ccc(C(C)(C)C)cc1)c1c-2ccc2c1C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C81H82BN3/c1-51-25-22-26-52(2)73(51)54-45-67-65-42-41-64-63-33-20-21-34-68(63)81(15,16)74(64)76(65)85(59-38-35-55(36-39-59)77(3,4)5)82-69-50-62(83(60-31-23-29-56(47-60)78(6,7)8)61-32-24-30-57(48-61)79(9,10)11)40-44-71(69)84(72(46-54)75(67)82)70-43-37-58(80(12,13)14)49-66(70)53-27-18-17-19-28-53/h17-50H,1-16H3
• InChIKey: BYCJCYBIUAFZIO-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.38
LogP ≤ 5	21.31
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(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine?

The IUPAC name of N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine (CID 174124196) is N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine.

What is the SMILES notation for N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine?

The canonical SMILES for N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4cccc(C(C)(C)C)c4)c4cccc(C(C)(C)C)c4)cc1B3N(c1ccc(C(C)(C)C)cc1)c1c-2ccc2c1C(C)(C)c1ccccc1-2.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine?

The InChIKey is BYCJCYBIUAFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H82BN3/c1-51-25-22-26-52(2)73(51)54-45-67-65-42-41-64-63-33-20-21-34-68(63)81(15,16)74(64)76(65)85(59-38-35-55(36-39-59)77(3,4)5)82-69-50-62(83(60-31-23-29-56(47-60)78(6,7)8)61-32-24-30-57(48-61)79(9,10)11)40-44-71(69)84(72(46-54)75(67)82)70-43-37-58(80(12,13)14)49-66(70)53-27-18-17-19-28-53/h17-50H,1-16H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine?

N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine has a molecular weight of 1108.38 g/mol, XLogP of 21.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-15-(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-26-(2,6-dimethylphenyl)-12,12-dimethyl-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-19-amine is sourced from PubChem (CID 174124196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).