11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene

C36H23BO2S — CID 169038040

About 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene

11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene (PubChem CID 169038040) has the molecular formula C36H23BO2S and a molecular weight of 530.46 g/mol. Its IUPAC name is 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene.

Molecular Properties

• Compound Name: 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene
• PubChem CID: 169038040
• Molecular Formula: C36H23BO2S
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.15
• IUPAC Name: 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene
• SMILES: C1=Cc2sc3c(-c4ccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)cc4)cccc3c2CC1
• InChI: InChI=1S/C36H23BO2S/c1-6-15-34-26(8-1)27-10-7-9-25(36(27)40-34)23-18-16-22(17-19-23)24-20-32-35-33(21-24)39-31-14-5-3-12-29(31)37(35)28-11-2-4-13-30(28)38-32/h2-7,9-21H,1,8H2
• InChIKey: YTIJXTPTSOGOCN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	7.92
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 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene?

The IUPAC name of 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene (CID 169038040) is 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene.

What is the SMILES notation for 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene?

The canonical SMILES for 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene is C1=Cc2sc3c(-c4ccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)cc4)cccc3c2CC1.

What is the InChIKey of 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene?

The InChIKey is YTIJXTPTSOGOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BO2S/c1-6-15-34-26(8-1)27-10-7-9-25(36(27)40-34)23-18-16-22(17-19-23)24-20-32-35-33(21-24)39-31-14-5-3-12-29(31)37(35)28-11-2-4-13-30(28)38-32/h2-7,9-21H,1,8H2.

What are the key properties of 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene?

11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene has a molecular weight of 530.46 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-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-nonaene is sourced from PubChem (CID 169038040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).