16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine

C75H82BN3 — CID 174125572

About 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine

16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine (PubChem CID 174125572) has the molecular formula C75H82BN3 and a molecular weight of 1036.31 g/mol. Its IUPAC name is 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine.

Molecular Properties

• Compound Name: 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine
• PubChem CID: 174125572
• Molecular Formula: C75H82BN3
• Molecular Weight: 1036.31 g/mol
• Exact Mass: 1035.66
• IUPAC Name: 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C75H82BN3/c1-69(2,3)45-23-30-49(31-24-45)77(50-32-25-46(26-33-50)70(4,5)6)52-36-37-54-61(42-52)78-60-38-29-48(72(10,11)12)41-59(60)76-67-64(63-53-21-19-20-22-56(53)75(17,18)66(63)65(54)68(67)78)55-43-57-58(74(15,16)40-39-73(57,13)14)44-62(55)79(76)51-34-27-47(28-35-51)71(7,8)9/h19-38,41-44H,39-40H2,1-18H3
• InChIKey: GHCQCQOIGKQDSV-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.31
LogP ≤ 5	19.34
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 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine?

The IUPAC name of 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine (CID 174125572) is 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine.

What is the SMILES notation for 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine?

The canonical SMILES for 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine?

The InChIKey is GHCQCQOIGKQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H82BN3/c1-69(2,3)45-23-30-49(31-24-45)77(50-32-25-46(26-33-50)70(4,5)6)52-36-37-54-61(42-52)78-60-38-29-48(72(10,11)12)41-59(60)76-67-64(63-53-21-19-20-22-56(53)75(17,18)66(63)65(54)68(67)78)55-43-57-58(74(15,16)40-39-73(57,13)14)44-62(55)79(76)51-34-27-47(28-35-51)71(7,8)9/h19-38,41-44H,39-40H2,1-18H3.

What are the key properties of 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine?

16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine has a molecular weight of 1036.31 g/mol, XLogP of 19.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-N,N,12-tris(4-tert-butylphenyl)-5,5,8,8,29,29-hexamethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,26.027,38.028,36.030,35]octatriaconta-1(37),2,4(9),10,14(19),15,17,21(26),22,24,27(38),28(36),30,32,34-pentadecaen-23-amine is sourced from PubChem (CID 174125572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).