tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate

C84H102N15O7P — CID 87370368

About tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate

tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (PubChem CID 87370368) has the molecular formula C84H102N15O7P and a molecular weight of 1464.81 g/mol. Its IUPAC name is tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

Molecular Properties

• Compound Name: tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
• PubChem CID: 87370368
• Molecular Formula: C84H102N15O7P
• Molecular Weight: 1464.81 g/mol
• Exact Mass: 1463.78
• IUPAC Name: tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
• SMILES: COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C)n43)n1C(OP(=O)(OC(n1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)(C(C)(C)C)C(C)(C)C)OC(n1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)cn2C
• InChI: InChI=1S/C84H102N15O7P/c1-49-85-40-52-43-88-73-70(94(49)52)37-67(61-46-91(22)64-31-28-55(101-25)34-58(61)64)97(73)82(76(4,5)6,77(7,8)9)104-107(100,105-83(78(10,11)12,79(13,14)15)98-68(38-71-74(98)89-44-53-41-86-50(2)95(53)71)62-47-92(23)65-32-29-56(102-26)35-59(62)65)106-84(80(16,17)18,81(19,20)21)99-69(39-72-75(99)90-45-54-42-87-51(3)96(54)72)63-48-93(24)66-33-30-57(103-27)36-60(63)66/h28-48H,1-27H3
• InChIKey: POXNTYSAXFYEIJ-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 192.60 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.81
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The IUPAC name of tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (CID 87370368) is tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

What is the SMILES notation for tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The canonical SMILES for tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C)n43)n1C(OP(=O)(OC(n1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)(C(C)(C)C)C(C)(C)C)OC(n1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)cn2C.

What is the InChIKey of tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The InChIKey is POXNTYSAXFYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102N15O7P/c1-49-85-40-52-43-88-73-70(94(49)52)37-67(61-46-91(22)64-31-28-55(101-25)34-58(61)64)97(73)82(76(4,5)6,77(7,8)9)104-107(100,105-83(78(10,11)12,79(13,14)15)98-68(38-71-74(98)89-44-53-41-86-50(2)95(53)71)62-47-92(23)65-32-29-56(102-26)35-59(62)65)106-84(80(16,17)18,81(19,20)21)99-69(39-72-75(99)90-45-54-42-87-51(3)96(54)72)63-48-93(24)66-33-30-57(103-27)36-60(63)66/h28-48H,1-27H3.

What are the key properties of tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate has a molecular weight of 1464.81 g/mol, XLogP of 19.90, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-[4-(5-methoxy-1-methylindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is sourced from PubChem (CID 87370368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).