15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C88H82B2N6 — CID 164786817

About 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164786817) has the molecular formula C88H82B2N6 and a molecular weight of 1245.29 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164786817
• Molecular Formula: C88H82B2N6
• Molecular Weight: 1245.29 g/mol
• Exact Mass: 1244.68
• IUPAC Name: 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: CC(C)(C)c1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2)N(c1ccccc1)c1cc(N(c2ccccc2C(C)(C)C)c2ccccc2C(C)(C)C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C(C)(C)C
• InChI: InChI=1S/C88H82B2N6/c1-85(2,3)63-40-22-28-46-73(63)95(74-47-29-23-41-64(74)86(4,5)6)61-52-72-83-80(53-61)92(58-34-16-13-17-35-58)77-50-32-26-44-67(77)89(83)69-56-70-79(57-71(69)91-72)94(60-38-20-15-21-39-60)82-55-62(54-81-84(82)90(70)68-45-27-33-51-78(68)93(81)59-36-18-14-19-37-59)96(75-48-30-24-42-65(75)87(7,8)9)76-49-31-25-43-66(76)88(10,11)12/h13-57,91H,1-12H3
• InChIKey: PKBMNTIHZKBQDD-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 28.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.29
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164786817) is 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2)N(c1ccccc1)c1cc(N(c2ccccc2C(C)(C)C)c2ccccc2C(C)(C)C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C(C)(C)C.

What is the InChIKey of 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is PKBMNTIHZKBQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H82B2N6/c1-85(2,3)63-40-22-28-46-73(63)95(74-47-29-23-41-64(74)86(4,5)6)61-52-72-83-80(53-61)92(58-34-16-13-17-35-58)77-50-32-26-44-67(77)89(83)69-56-70-79(57-71(69)91-72)94(60-38-20-15-21-39-60)82-55-62(54-81-84(82)90(70)68-45-27-33-51-78(68)93(81)59-36-18-14-19-37-59)96(75-48-30-24-42-65(75)87(7,8)9)76-49-31-25-43-66(76)88(10,11)12/h13-57,91H,1-12H3.

What are the key properties of 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1245.29 g/mol, XLogP of 20.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N-tetrakis(2-tert-butylphenyl)-12,18,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164786817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).