[3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane

C50H45BO2S — CID 174113467

About [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane

[3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane (PubChem CID 174113467) has the molecular formula C50H45BO2S and a molecular weight of 720.79 g/mol. Its IUPAC name is [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane
• PubChem CID: 174113467
• Molecular Formula: C50H45BO2S
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.32
• IUPAC Name: [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(c31)O2
• InChI: InChI=1S/C50H45BO2S/c1-49(2,3)36-25-27-44-42(32-36)51-43-33-37(50(4,5)6)26-28-45(43)53-47-31-35(30-46(52-44)48(47)51)34-17-16-24-41(29-34)54(38-18-10-7-11-19-38,39-20-12-8-13-21-39)40-22-14-9-15-23-40/h7-33H,1-6H3
• InChIKey: DCTGVRRAJHYTDL-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	12.02
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 [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane?

The IUPAC name of [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane (CID 174113467) is [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane.

What is the SMILES notation for [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane?

The canonical SMILES for [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4cccc(S(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(c31)O2.

What is the InChIKey of [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane?

The InChIKey is DCTGVRRAJHYTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BO2S/c1-49(2,3)36-25-27-44-42(32-36)51-43-33-37(50(4,5)6)26-28-45(43)53-47-31-35(30-46(52-44)48(47)51)34-17-16-24-41(29-34)54(38-18-10-7-11-19-38,39-20-12-8-13-21-39)40-22-14-9-15-23-40/h7-33H,1-6H3.

What are the key properties of [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane?

[3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane has a molecular weight of 720.79 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 174113467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).