10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine

C39H26BNO2S2 — CID 153316601

About 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine

10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine (PubChem CID 153316601) has the molecular formula C39H26BNO2S2 and a molecular weight of 615.59 g/mol. Its IUPAC name is 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine.

Molecular Properties

• Compound Name: 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine
• PubChem CID: 153316601
• Molecular Formula: C39H26BNO2S2
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.15
• IUPAC Name: 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine
• SMILES: CC1(C)c2ccccc2N(c2sc3ccsc3c2-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccccc21
• InChI: InChI=1S/C39H26BNO2S2/c1-39(2)24-11-3-7-15-28(24)41(29-16-8-4-12-25(29)39)38-35(37-34(45-38)19-20-44-37)23-21-32-36-33(22-23)43-31-18-10-6-14-27(31)40(36)26-13-5-9-17-30(26)42-32/h3-22H,1-2H3
• InChIKey: ZXYCPUWPTMYOIX-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 21.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	9.47
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 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine?

The IUPAC name of 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine (CID 153316601) is 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine.

What is the SMILES notation for 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine?

The canonical SMILES for 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine is CC1(C)c2ccccc2N(c2sc3ccsc3c2-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccccc21.

What is the InChIKey of 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine?

The InChIKey is ZXYCPUWPTMYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BNO2S2/c1-39(2)24-11-3-7-15-28(24)41(29-16-8-4-12-25(29)39)38-35(37-34(45-38)19-20-44-37)23-21-32-36-33(22-23)43-31-18-10-6-14-27(31)40(36)26-13-5-9-17-30(26)42-32/h3-22H,1-2H3.

What are the key properties of 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine?

10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine has a molecular weight of 615.59 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(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-11-yl)thieno[3,2-b]thiophen-5-yl]-9,9-dimethylacridine is sourced from PubChem (CID 153316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).