5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C55H55BN2S — CID 170723585

About 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 170723585) has the molecular formula C55H55BN2S and a molecular weight of 786.94 g/mol. Its IUPAC name is 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 170723585
• Molecular Formula: C55H55BN2S
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.42
• IUPAC Name: 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C2=CCCc3sc4ccccc4c32)cc1
• InChI: InChI=1S/C55H55BN2S/c1-34-30-47-52-48(31-34)58(40-26-20-36(21-27-40)53(2,3)4)46-33-38(55(8,9)10)23-29-44(46)56(52)43-28-22-37(54(5,6)7)32-45(43)57(47)39-24-18-35(19-25-39)41-15-13-17-50-51(41)42-14-11-12-16-49(42)59-50/h11-12,14-16,18-33H,13,17H2,1-10H3
• InChIKey: KBPHVSROEVGTSV-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	13.56
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 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170723585) is 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C2=CCCc3sc4ccccc4c32)cc1.

What is the InChIKey of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is KBPHVSROEVGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55BN2S/c1-34-30-47-52-48(31-34)58(40-26-20-36(21-27-40)53(2,3)4)46-33-38(55(8,9)10)23-29-44(46)56(52)43-28-22-37(54(5,6)7)32-45(43)57(47)39-24-18-35(19-25-39)41-15-13-17-50-51(41)42-14-11-12-16-49(42)59-50/h11-12,14-16,18-33H,13,17H2,1-10H3.

What are the key properties of 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 786.94 g/mol, XLogP of 13.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-[4-(3,4-dihydrodibenzothiophen-1-yl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 170723585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).