23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine

C70H80BN3 — CID 166006450

About 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine

23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine (PubChem CID 166006450) has the molecular formula C70H80BN3 and a molecular weight of 974.24 g/mol. Its IUPAC name is 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine.

Molecular Properties

• Compound Name: 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine
• PubChem CID: 166006450
• Molecular Formula: C70H80BN3
• Molecular Weight: 974.24 g/mol
• Exact Mass: 973.64
• IUPAC Name: 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c2c2cc5c(cc2n4-c2cc(C(C)(C)C)cc4c2B3n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C70H80BN3/c1-64(2,3)41-20-25-46(26-21-41)72(47-27-22-42(23-28-47)65(4,5)6)57-31-29-55-63-60(57)52-39-53-54(70(18,19)33-32-69(53,16)17)40-58(52)73(63)59-38-45(68(13,14)15)35-49-51-37-44(67(10,11)12)36-50-48-34-43(66(7,8)9)24-30-56(48)74(62(50)51)71(55)61(49)59/h20-31,34-40H,32-33H2,1-19H3
• InChIKey: UZPWKHZOSFATPJ-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.24
LogP ≤ 5	18.15
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 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine?

The IUPAC name of 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine (CID 166006450) is 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine.

What is the SMILES notation for 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine?

The canonical SMILES for 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c2c2cc5c(cc2n4-c2cc(C(C)(C)C)cc4c2B3n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc-4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine?

The InChIKey is UZPWKHZOSFATPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80BN3/c1-64(2,3)41-20-25-46(26-21-41)72(47-27-22-42(23-28-47)65(4,5)6)57-31-29-55-63-60(57)52-39-53-54(70(18,19)33-32-69(53,16)17)40-58(52)73(63)59-38-45(68(13,14)15)35-49-51-37-44(67(10,11)12)36-50-48-34-43(66(7,8)9)24-30-56(48)74(62(50)51)71(55)61(49)59/h20-31,34-40H,32-33H2,1-19H3.

What are the key properties of 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine?

23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine has a molecular weight of 974.24 g/mol, XLogP of 18.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28,33-tritert-butyl-N,N-bis(4-tert-butylphenyl)-6,6,9,9-tetramethyl-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.05,10.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3,5(10),11,13,15,17(37),20(25),21,23,26(36),27,29,31(35),32-pentadecaen-14-amine is sourced from PubChem (CID 166006450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).