26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C62H54BN3OS — CID 164771058

About 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 164771058) has the molecular formula C62H54BN3OS and a molecular weight of 900.01 g/mol. Its IUPAC name is 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 164771058
• Molecular Formula: C62H54BN3OS
• Molecular Weight: 900.01 g/mol
• Exact Mass: 899.41
• IUPAC Name: 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5sc6ccccc6c5n-4c23)cc1
• InChI: InChI=1S/C62H54BN3OS/c1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-22-53-55(48)43-16-10-12-21-52(43)67-53)50-34-39(62(7,8)9)35-51-56(50)63(46)47-19-14-18-45-57(47)66(51)58-44-17-11-13-23-54(44)68-59(45)58/h10-36H,1-9H3
• InChIKey: ACVJLRJEXOBPKH-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.01
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 164771058) is 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5sc6ccccc6c5n-4c23)cc1.

What is the InChIKey of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is ACVJLRJEXOBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN3OS/c1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-22-53-55(48)43-16-10-12-21-52(43)67-53)50-34-39(62(7,8)9)35-51-56(50)63(46)47-19-14-18-45-57(47)66(51)58-44-17-11-13-23-54(44)68-59(45)58/h10-36H,1-9H3.

What are the key properties of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 900.01 g/mol, XLogP of 15.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 164771058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).