10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine

C64H41N3OS2 — CID 138577607

About 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine

10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine (PubChem CID 138577607) has the molecular formula C64H41N3OS2 and a molecular weight of 932.19 g/mol. Its IUPAC name is 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine
• PubChem CID: 138577607
• Molecular Formula: C64H41N3OS2
• Molecular Weight: 932.19 g/mol
• Exact Mass: 931.27
• IUPAC Name: 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine
• SMILES: Cc1cc(-c2cccc(-c3ccccc3)c2)cc(N2c3ccccc3C3(c4cc5c(cc42)c2ccccc2n5-c2cccc(N4c5ccccc5Oc5ccccc54)c2)c2ccsc2-c2sccc23)c1
• InChI: InChI=1S/C64H41N3OS2/c1-40-33-44(43-18-13-17-42(35-43)41-15-3-2-4-16-41)36-47(34-40)67-55-24-8-6-22-50(55)64(51-29-31-69-62(51)63-52(64)30-32-70-63)53-39-58-49(38-59(53)67)48-21-5-7-23-54(48)65(58)45-19-14-20-46(37-45)66-56-25-9-11-27-60(56)68-61-28-12-10-26-57(61)66/h2-39H,1H3
• InChIKey: QDJXZYJOJMFNPQ-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 20.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.19
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine?

The IUPAC name of 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine (CID 138577607) is 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine.

What is the SMILES notation for 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine?

The canonical SMILES for 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine is Cc1cc(-c2cccc(-c3ccccc3)c2)cc(N2c3ccccc3C3(c4cc5c(cc42)c2ccccc2n5-c2cccc(N4c5ccccc5Oc5ccccc54)c2)c2ccsc2-c2sccc23)c1.

What is the InChIKey of 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine?

The InChIKey is QDJXZYJOJMFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3OS2/c1-40-33-44(43-18-13-17-42(35-43)41-15-3-2-4-16-41)36-47(34-40)67-55-24-8-6-22-50(55)64(51-29-31-69-62(51)63-52(64)30-32-70-63)53-39-58-49(38-59(53)67)48-21-5-7-23-54(48)65(58)45-19-14-20-46(37-45)66-56-25-9-11-27-60(56)68-61-28-12-10-26-57(61)66/h2-39H,1H3.

What are the key properties of 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine?

10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine has a molecular weight of 932.19 g/mol, XLogP of 18.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[21-[3-methyl-5-(3-phenylphenyl)phenyl]spiro[10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-10-yl]phenyl]phenoxazine is sourced from PubChem (CID 138577607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).