4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline

C62H53B3N4 — CID 169018691

About 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline

4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline (PubChem CID 169018691) has the molecular formula C62H53B3N4 and a molecular weight of 886.57 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline
• PubChem CID: 169018691
• Molecular Formula: C62H53B3N4
• Molecular Weight: 886.57 g/mol
• Exact Mass: 886.45
• IUPAC Name: 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline
• SMILES: CC(C)(C)c1ccc(B2c3ccccc3N3c4cccc5c4B(c4cccc2c43)c2cc(-c3ccc(N)cc3)cc3c2N5c2ccc(-c4ccc(N)cc4)cc2B3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C62H53B3N4/c1-61(2,3)42-22-26-44(27-23-42)63-48-11-7-8-14-54(48)68-56-15-10-16-57-58(56)65(50-13-9-12-49(63)59(50)68)53-37-41(39-19-32-47(67)33-20-39)36-52-60(53)69(57)55-34-21-40(38-17-30-46(66)31-18-38)35-51(55)64(52)45-28-24-43(25-29-45)62(4,5)6/h7-37H,66-67H2,1-6H3
• InChIKey: QAFPLPKKZQXDJD-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 58.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.57
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline?

The IUPAC name of 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline (CID 169018691) is 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline.

What is the SMILES notation for 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline?

The canonical SMILES for 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline is CC(C)(C)c1ccc(B2c3ccccc3N3c4cccc5c4B(c4cccc2c43)c2cc(-c3ccc(N)cc3)cc3c2N5c2ccc(-c4ccc(N)cc4)cc2B3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline?

The InChIKey is QAFPLPKKZQXDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53B3N4/c1-61(2,3)42-22-26-44(27-23-42)63-48-11-7-8-14-54(48)68-56-15-10-16-57-58(56)65(50-13-9-12-49(63)59(50)68)53-37-41(39-19-32-47(67)33-20-39)36-52-60(53)69(57)55-34-21-40(38-17-30-46(66)31-18-38)35-51(55)64(52)45-28-24-43(25-29-45)62(4,5)6/h7-37H,66-67H2,1-6H3.

What are the key properties of 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline?

4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline has a molecular weight of 886.57 g/mol, XLogP of 8.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline is sourced from PubChem (CID 169018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).