11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C50H37BN2OS — CID 174130931

About 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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 174130931) has the molecular formula C50H37BN2OS and a molecular weight of 724.74 g/mol. Its IUPAC name is 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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: 174130931
• Molecular Formula: C50H37BN2OS
• Molecular Weight: 724.74 g/mol
• Exact Mass: 724.27
• IUPAC Name: 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1ccc2c(c1)S(c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C50H37BN2OS/c1-34-26-28-43-48(30-34)55(38-18-8-4-9-19-38,39-20-10-5-11-21-39)49-31-35(2)27-29-44(49)53(43)37-32-45-50-47(33-37)54-46-25-15-13-23-41(46)51(50)40-22-12-14-24-42(40)52(45)36-16-6-3-7-17-36/h3-33H,1-2H3
• InChIKey: QAPIYGAUGBOQCR-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.74
LogP ≤ 5	11.83
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-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174130931) is 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc2c(c1)S(c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1O2.

What is the InChIKey of 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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 QAPIYGAUGBOQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37BN2OS/c1-34-26-28-43-48(30-34)55(38-18-8-4-9-19-38,39-20-10-5-11-21-39)49-31-35(2)27-29-44(49)53(43)37-32-45-50-47(33-37)54-46-25-15-13-23-41(46)51(50)40-22-12-14-24-42(40)52(45)36-16-6-3-7-17-36/h3-33H,1-2H3.

What are the key properties of 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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 724.74 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,7-dimethyl-5,5-diphenylphenothiazin-10-yl)-14-phenyl-8-oxa-14-aza-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 174130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).