13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine

C89H95BN4 — CID 164771325

About 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine

13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine (PubChem CID 164771325) has the molecular formula C89H95BN4 and a molecular weight of 1231.58 g/mol. Its IUPAC name is 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine.

Molecular Properties

• Compound Name: 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine
• PubChem CID: 164771325
• Molecular Formula: C89H95BN4
• Molecular Weight: 1231.58 g/mol
• Exact Mass: 1230.76
• IUPAC Name: 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C89H95BN4/c1-83(2,3)57-30-39-63(40-31-57)91(64-41-32-58(33-42-64)84(4,5)6)67-47-48-73-76(53-67)93(75-49-38-61(87(13,14)15)50-70(75)56-26-22-21-23-27-56)77-54-68(92(65-43-34-59(35-44-65)85(7,8)9)66-45-36-60(37-46-66)86(10,11)12)55-78-80(77)90(73)74-52-62(88(16,17)18)51-71-79-82(94(78)81(71)74)69-28-24-25-29-72(69)89(79,19)20/h21-55H,1-20H3
• InChIKey: QKFSCARDZMTTRN-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.58
LogP ≤ 5	22.94
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 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The IUPAC name of 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine (CID 164771325) is 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine.

What is the SMILES notation for 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The canonical SMILES for 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5c(n-4c23)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

The InChIKey is QKFSCARDZMTTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H95BN4/c1-83(2,3)57-30-39-63(40-31-57)91(64-41-32-58(33-42-64)84(4,5)6)67-47-48-73-76(53-67)93(75-49-38-61(87(13,14)15)50-70(75)56-26-22-21-23-27-56)77-54-68(92(65-43-34-59(35-44-65)85(7,8)9)66-45-36-60(37-46-66)86(10,11)12)55-78-80(77)90(73)74-52-62(88(16,17)18)51-71-79-82(94(78)81(71)74)69-28-24-25-29-72(69)89(79,19)20/h21-55H,1-20H3.

What are the key properties of 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine?

13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine has a molecular weight of 1231.58 g/mol, XLogP of 22.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine is sourced from PubChem (CID 164771325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).