10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine

C42H28BNS3 — CID 163744629

About 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine

10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine (PubChem CID 163744629) has the molecular formula C42H28BNS3 and a molecular weight of 653.71 g/mol. Its IUPAC name is 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine.

Molecular Properties

• Compound Name: 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine
• PubChem CID: 163744629
• Molecular Formula: C42H28BNS3
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.15
• IUPAC Name: 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine
• SMILES: c1ccc(S2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)B3c5ccccc5Sc5cccc(c53)S4)c3ccccc32)cc1
• InChI: InChI=1S/C42H28BNS3/c1-3-14-30(15-4-1)47(31-16-5-2-6-17-31)40-24-11-8-19-34(40)44(35-20-9-12-25-41(35)47)29-26-27-37-33(28-29)43-32-18-7-10-21-36(32)45-38-22-13-23-39(46-37)42(38)43/h1-28H
• InChIKey: LKTMQACTWFWROR-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	10.26
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 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine?

The IUPAC name of 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine (CID 163744629) is 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine.

What is the SMILES notation for 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine?

The canonical SMILES for 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine is c1ccc(S2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)B3c5ccccc5Sc5cccc(c53)S4)c3ccccc32)cc1.

What is the InChIKey of 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine?

The InChIKey is LKTMQACTWFWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BNS3/c1-3-14-30(15-4-1)47(31-16-5-2-6-17-31)40-24-11-8-19-34(40)44(35-20-9-12-25-41(35)47)29-26-27-37-33(28-29)43-32-18-7-10-21-36(32)45-38-22-13-23-39(46-37)42(38)43/h1-28H.

What are the key properties of 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine?

10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine has a molecular weight of 653.71 g/mol, XLogP of 10.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-5,5-diphenylphenothiazine is sourced from PubChem (CID 163744629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).