13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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

C82H79BN4OS — CID 164770053

About 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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 164770053) has the molecular formula C82H79BN4OS and a molecular weight of 1179.44 g/mol. Its IUPAC name is 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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: 164770053
• Molecular Formula: C82H79BN4OS
• Molecular Weight: 1179.44 g/mol
• Exact Mass: 1178.61
• IUPAC Name: 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5sc6ccccc6c5n-4c23)cc1
• InChI: InChI=1S/C82H79BN4OS/c1-78(2,3)50-27-35-55(36-28-50)84(56-37-29-51(30-38-56)79(4,5)6)59-43-44-65-68(47-59)86(67-24-20-23-62-61-21-16-18-25-71(61)88-76(62)67)69-48-60(85(57-39-31-52(32-40-57)80(7,8)9)58-41-33-53(34-42-58)81(10,11)12)49-70-73(69)83(65)66-46-54(82(13,14)15)45-64-74(66)87(70)75-63-22-17-19-26-72(63)89-77(64)75/h16-49H,1-15H3
• InChIKey: COWZWKYBYYKGAD-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 27.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.44
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
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 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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 164770053) is 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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(c2cccc4c2oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5sc6ccccc6c5n-4c23)cc1.

What is the InChIKey of 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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 COWZWKYBYYKGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H79BN4OS/c1-78(2,3)50-27-35-55(36-28-50)84(56-37-29-51(30-38-56)79(4,5)6)59-43-44-65-68(47-59)86(67-24-20-23-62-61-21-16-18-25-71(61)88-76(62)67)69-48-60(85(57-39-31-52(32-40-57)80(7,8)9)58-41-33-53(34-42-58)81(10,11)12)49-70-73(69)83(65)66-46-54(82(13,14)15)45-64-74(66)87(70)75-63-22-17-19-26-72(63)89-77(64)75/h16-49H,1-15H3.

What are the key properties of 13-tert-butyl-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-23-dibenzofuran-4-yl-9-thia-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-dibenzofuran-4-yl-9-thia-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 1179.44 g/mol, XLogP of 21.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-dibenzofuran-4-yl-9-thia-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 164770053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).