20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine

C53H46BN3O — CID 164770496

About 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine (PubChem CID 164770496) has the molecular formula C53H46BN3O and a molecular weight of 751.78 g/mol. Its IUPAC name is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine.

Molecular Properties

• Compound Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine
• PubChem CID: 164770496
• Molecular Formula: C53H46BN3O
• Molecular Weight: 751.78 g/mol
• Exact Mass: 751.37
• IUPAC Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C53H46BN3O/c1-33-28-45-48-46(29-33)57-49-41(51-50(57)40-26-25-39(32-47(40)58-51)55(36-17-10-8-11-18-36)37-19-12-9-13-20-37)22-15-23-43(49)54(48)42-27-24-35(53(5,6)7)31-44(42)56(45)38-21-14-16-34(30-38)52(2,3)4/h8-32H,1-7H3
• InChIKey: KVEBURZBXIGISG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.78
LogP ≤ 5	12.52
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-oxa-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)-tridecaen-6-amine?

The IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine (CID 164770496) is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine.

What is the SMILES notation for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine?

The canonical SMILES for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine is Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)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-oxa-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)-tridecaen-6-amine?

The InChIKey is KVEBURZBXIGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46BN3O/c1-33-28-45-48-46(29-33)57-49-41(51-50(57)40-26-25-39(32-47(40)58-51)55(36-17-10-8-11-18-36)37-19-12-9-13-20-37)22-15-23-43(49)54(48)42-27-24-35(53(5,6)7)31-44(42)56(45)38-21-14-16-34(30-38)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-oxa-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)-tridecaen-6-amine?

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N-diphenyl-9-oxa-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)-tridecaen-6-amine has a molecular weight of 751.78 g/mol, XLogP of 12.52, 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-oxa-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)-tridecaen-6-amine is sourced from PubChem (CID 164770496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).