10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine

C66H45BN4S — CID 174130737

About 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine

10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine (PubChem CID 174130737) has the molecular formula C66H45BN4S and a molecular weight of 936.99 g/mol. Its IUPAC name is 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine.

Molecular Properties

• Compound Name: 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine
• PubChem CID: 174130737
• Molecular Formula: C66H45BN4S
• Molecular Weight: 936.99 g/mol
• Exact Mass: 936.35
• IUPAC Name: 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine
• SMILES: c1ccc(N2c3ccc(N4c5ccccc5S(c5ccccc5)(c5ccccc5)c5ccccc54)cc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C66H45BN4S/c1-5-22-46(23-6-1)68-58-43-41-48(71-59-34-17-19-38-64(59)72(50-26-9-3-10-27-50,51-28-11-4-12-29-51)65-39-20-18-35-60(65)71)44-55(58)67-54-42-40-49(70-56-32-15-13-30-52(56)53-31-14-16-33-57(53)70)45-63(54)69(47-24-7-2-8-25-47)62-37-21-36-61(68)66(62)67/h1-45H
• InChIKey: YKFORIRXWLVZFM-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine?

The IUPAC name of 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine (CID 174130737) is 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine.

What is the SMILES notation for 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine?

The canonical SMILES for 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine is c1ccc(N2c3ccc(N4c5ccccc5S(c5ccccc5)(c5ccccc5)c5ccccc54)cc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine?

The InChIKey is YKFORIRXWLVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN4S/c1-5-22-46(23-6-1)68-58-43-41-48(71-59-34-17-19-38-64(59)72(50-26-9-3-10-27-50,51-28-11-4-12-29-51)65-39-20-18-35-60(65)71)44-55(58)67-54-42-40-49(70-56-32-15-13-30-52(56)53-31-14-16-33-57(53)70)45-63(54)69(47-24-7-2-8-25-47)62-37-21-36-61(68)66(62)67/h1-45H.

What are the key properties of 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine?

10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine has a molecular weight of 936.99 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(17-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine is sourced from PubChem (CID 174130737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).