20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine

C53H46BN3S — CID 164771293

About 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine (PubChem CID 164771293) has the molecular formula C53H46BN3S and a molecular weight of 767.85 g/mol. Its IUPAC name is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine.

Molecular Properties

• Compound Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine
• PubChem CID: 164771293
• Molecular Formula: C53H46BN3S
• Molecular Weight: 767.85 g/mol
• Exact Mass: 767.35
• IUPAC Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4sc5ccccc5c41)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C53H46BN3S/c1-33-29-44-48-45(30-33)57-49-39-23-14-15-24-46(39)58-51(49)47-42(55(36-18-10-8-11-19-36)37-20-12-9-13-21-37)28-27-41(50(47)57)54(48)40-26-25-35(53(5,6)7)32-43(40)56(44)38-22-16-17-34(31-38)52(2,3)4/h8-32H,1-7H3
• InChIKey: JGRXJKMYJUWXBG-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.85
LogP ≤ 5	12.98
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)-26-methyl-N,N-diphenyl-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-12-amine?

The IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine (CID 164771293) is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine.

What is the SMILES notation for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine?

The canonical SMILES for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine is Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4sc5ccccc5c41)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine?

The InChIKey is JGRXJKMYJUWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46BN3S/c1-33-29-44-48-45(30-33)57-49-39-23-14-15-24-46(39)58-51(49)47-42(55(36-18-10-8-11-19-36)37-20-12-9-13-21-37)28-27-41(50(47)57)54(48)40-26-25-35(53(5,6)7)32-43(40)56(44)38-22-16-17-34(31-38)52(2,3)4/h8-32H,1-7H3.

What are the key properties of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine?

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-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-12-amine has a molecular weight of 767.85 g/mol, XLogP of 12.98, 4 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)-26-methyl-N,N-diphenyl-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-12-amine is sourced from PubChem (CID 164771293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).