10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine

C63H59BN4O — CID 163434248

About 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine

10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine (PubChem CID 163434248) has the molecular formula C63H59BN4O and a molecular weight of 899.00 g/mol. Its IUPAC name is 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine.

Molecular Properties

• Compound Name: 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine
• PubChem CID: 163434248
• Molecular Formula: C63H59BN4O
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.48
• IUPAC Name: 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4nc(N(c5ccccc5)c5ccccc5)oc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C63H59BN4O/c1-61(2,3)44-33-36-49(37-34-44)67-53-38-35-45(62(4,5)6)39-52(53)64-56-54(67)40-46(63(7,8)9)41-55(56)68(57-50(42-23-14-10-15-24-42)31-22-32-51(57)43-25-16-11-17-26-43)59-58(64)65-60(69-59)66(47-27-18-12-19-28-47)48-29-20-13-21-30-48/h10-41H,1-9H3
• InChIKey: DLWMQHUYYJYUJX-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	15.45
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 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The IUPAC name of 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine (CID 163434248) is 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine.

What is the SMILES notation for 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The canonical SMILES for 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4nc(N(c5ccccc5)c5ccccc5)oc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

The InChIKey is DLWMQHUYYJYUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN4O/c1-61(2,3)44-33-36-49(37-34-44)67-53-38-35-45(62(4,5)6)39-52(53)64-56-54(67)40-46(63(7,8)9)41-55(56)68(57-50(42-23-14-10-15-24-42)31-22-32-51(57)43-25-16-11-17-26-43)59-58(64)65-60(69-59)66(47-27-18-12-19-28-47)48-29-20-13-21-30-48/h10-41H,1-9H3.

What are the key properties of 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine?

10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine has a molecular weight of 899.00 g/mol, XLogP of 15.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-N,N-diphenyl-5-oxa-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaen-4-amine is sourced from PubChem (CID 163434248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).