20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine

C68H61BN4 — CID 164771155

About 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine

20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine (PubChem CID 164771155) has the molecular formula C68H61BN4 and a molecular weight of 945.08 g/mol. Its IUPAC name is 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine.

Molecular Properties

• Compound Name: 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine
• PubChem CID: 164771155
• Molecular Formula: C68H61BN4
• Molecular Weight: 945.08 g/mol
• Exact Mass: 944.50
• IUPAC Name: 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4
• InChI: InChI=1S/C68H61BN4/c1-44-39-59-63-60(40-44)73-64-53-35-34-52(70(47-24-14-10-15-25-47)48-26-16-11-17-27-48)43-54(53)68(8,9)62(64)61-57(71(49-28-18-12-19-29-49)50-30-20-13-21-31-50)38-37-56(65(61)73)69(63)55-36-33-46(67(5,6)7)42-58(55)72(59)51-32-22-23-45(41-51)66(2,3)4/h10-43H,1-9H3
• InChIKey: STXROGXBMOEPPJ-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.08
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine?

The IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine (CID 164771155) is 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine.

What is the SMILES notation for 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine?

The canonical SMILES for 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine is Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4.

What is the InChIKey of 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine?

The InChIKey is STXROGXBMOEPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN4/c1-44-39-59-63-60(40-44)73-64-53-35-34-52(70(47-24-14-10-15-25-47)48-26-16-11-17-27-48)43-54(53)68(8,9)62(64)61-57(71(49-28-18-12-19-29-49)50-30-20-13-21-31-50)38-37-56(65(61)73)69(63)55-36-33-46(67(5,6)7)42-58(55)72(59)51-32-22-23-45(41-51)66(2,3)4/h10-43H,1-9H3.

What are the key properties of 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine?

20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine has a molecular weight of 945.08 g/mol, XLogP of 16.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-23-(3-tert-butylphenyl)-9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine is sourced from PubChem (CID 164771155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).