8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene

C58H58B2N2 — CID 153424981

About 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene

8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene (PubChem CID 153424981) has the molecular formula C58H58B2N2 and a molecular weight of 804.74 g/mol. Its IUPAC name is 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene.

Molecular Properties

• Compound Name: 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene
• PubChem CID: 153424981
• Molecular Formula: C58H58B2N2
• Molecular Weight: 804.74 g/mol
• Exact Mass: 804.48
• IUPAC Name: 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene
• SMILES: Cc1cc(C)c(B2C3=C4C(=CCC3)N3c5cc6ccc(C(C)(C)C)cc6cc5B(c5c(C)cc(C)cc5C)c5cccc(c53)N4c3cc4ccc(C(C)(C)C)cc4cc32)c(C)c1
• InChI: InChI=1S/C58H58B2N2/c1-33-23-35(3)53(36(4)24-33)59-45-15-13-17-49-55(45)61(51-31-39-19-21-43(57(7,8)9)27-41(39)29-47(51)59)50-18-14-16-46-56(50)62(49)52-32-40-20-22-44(58(10,11)12)28-42(40)30-48(52)60(46)54-37(5)25-34(2)26-38(54)6/h13,15,17-32H,14,16H2,1-12H3
• InChIKey: RVDTWDSWBOHEOZ-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.74
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene?

The IUPAC name of 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene (CID 153424981) is 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene.

What is the SMILES notation for 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene?

The canonical SMILES for 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene is Cc1cc(C)c(B2C3=C4C(=CCC3)N3c5cc6ccc(C(C)(C)C)cc6cc5B(c5c(C)cc(C)cc5C)c5cccc(c53)N4c3cc4ccc(C(C)(C)C)cc4cc32)c(C)c1.

What is the InChIKey of 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene?

The InChIKey is RVDTWDSWBOHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58B2N2/c1-33-23-35(3)53(36(4)24-33)59-45-15-13-17-49-55(45)61(51-31-39-19-21-43(57(7,8)9)27-41(39)29-47(51)59)50-18-14-16-46-56(50)62(49)52-32-40-20-22-44(58(10,11)12)28-42(40)30-48(52)60(46)54-37(5)25-34(2)26-38(54)6/h13,15,17-32H,14,16H2,1-12H3.

What are the key properties of 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene?

8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene has a molecular weight of 804.74 g/mol, XLogP of 11.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene is sourced from PubChem (CID 153424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).