[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane

C42H29BO2S — CID 174149035

About [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane

[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane (PubChem CID 174149035) has the molecular formula C42H29BO2S and a molecular weight of 608.57 g/mol. Its IUPAC name is [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane
• PubChem CID: 174149035
• Molecular Formula: C42H29BO2S
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.20
• IUPAC Name: [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane
• SMILES: c1ccc(S(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c2)cc1
• InChI: InChI=1S/C42H29BO2S/c1-4-16-31(17-5-1)46(32-18-6-2-7-19-32,33-20-8-3-9-21-33)34-22-14-15-30(29-34)35-27-28-40-41-42(35)45-39-26-13-11-24-37(39)43(41)36-23-10-12-25-38(36)44-40/h1-29H
• InChIKey: UFXNZKSNHSMKLC-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	9.42
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-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane?

The IUPAC name of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane (CID 174149035) is [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane.

What is the SMILES notation for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane?

The canonical SMILES for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c2)cc1.

What is the InChIKey of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane?

The InChIKey is UFXNZKSNHSMKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BO2S/c1-4-16-31(17-5-1)46(32-18-6-2-7-19-32,33-20-8-3-9-21-33)34-22-14-15-30(29-34)35-27-28-40-41-42(35)45-39-26-13-11-24-37(39)43(41)36-23-10-12-25-38(36)44-40/h1-29H.

What are the key properties of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane?

[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane has a molecular weight of 608.57 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 174149035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).