17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene

C60H66BN3O2 — CID 163638433

About 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene

17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene (PubChem CID 163638433) has the molecular formula C60H66BN3O2 and a molecular weight of 872.02 g/mol. Its IUPAC name is 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene.

Molecular Properties

• Compound Name: 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene
• PubChem CID: 163638433
• Molecular Formula: C60H66BN3O2
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.52
• IUPAC Name: 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene
• SMILES: Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1oc(-c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C60H66BN3O2/c1-35-27-48-52-49(28-35)64(43-31-40(59(11,12)13)30-41(32-43)60(14,15)16)55-53(62-54(66-55)36-17-25-50-44(29-36)45-33-38(57(5,6)7)21-26-51(45)65-50)61(52)46-34-39(58(8,9)10)20-24-47(46)63(48)42-22-18-37(19-23-42)56(2,3)4/h17-34H,1-16H3
• InChIKey: PGTTTZSJFFANCE-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 45.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	15.12
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 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene?

The IUPAC name of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene (CID 163638433) is 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene.

What is the SMILES notation for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene?

The canonical SMILES for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene is Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1oc(-c4ccc5oc6ccc(C(C)(C)C)cc6c5c4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene?

The InChIKey is PGTTTZSJFFANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66BN3O2/c1-35-27-48-52-49(28-35)64(43-31-40(59(11,12)13)30-41(32-43)60(14,15)16)55-53(62-54(66-55)36-17-25-50-44(29-36)45-33-38(57(5,6)7)21-26-51(45)65-50)61(52)46-34-39(58(8,9)10)20-24-47(46)63(48)42-22-18-37(19-23-42)56(2,3)4/h17-34H,1-16H3.

What are the key properties of 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene?

17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene has a molecular weight of 872.02 g/mol, XLogP of 15.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-4-(8-tert-butyldibenzofuran-2-yl)-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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-octaene is sourced from PubChem (CID 163638433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).