13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

C51H49BN2O — CID 164770866

About 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene

13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 164770866) has the molecular formula C51H49BN2O and a molecular weight of 716.78 g/mol. Its IUPAC name is 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 164770866
• Molecular Formula: C51H49BN2O
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.39
• IUPAC Name: 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C51H49BN2O/c1-30-24-42-45-43(25-30)54-46-37(48-47(54)35-18-14-15-19-44(35)55-48)27-34(51(8,9)10)28-39(46)52(45)38-22-20-33(50(5,6)7)29-41(38)53(42)40-23-21-32(49(2,3)4)26-36(40)31-16-12-11-13-17-31/h11-29H,1-10H3
• InChIKey: NHDSYWSFXUMVMP-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene (CID 164770866) is 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is Cc1cc2c3c(c1)-n1c4c(cc(C(C)(C)C)cc4c4oc5ccccc5c41)B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is NHDSYWSFXUMVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49BN2O/c1-30-24-42-45-43(25-30)54-46-37(48-47(54)35-18-14-15-19-44(35)55-48)27-34(51(8,9)10)28-39(46)52(45)38-22-20-33(50(5,6)7)29-41(38)53(42)40-23-21-32(49(2,3)4)26-36(40)31-16-12-11-13-17-31/h11-29H,1-10H3.

What are the key properties of 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene?

13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 716.78 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-ditert-butyl-23-(4-tert-butyl-2-phenylphenyl)-26-methyl-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),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 164770866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).