tris[[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]methyl] phosphate

C60H54N15O7P — CID 90281750

IUPACtris[[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]methyl] phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C)n43)n1COP(=O)(OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)cn2C
InChIInChI=1S/C60H54N15O7P/c1-34-61-22-37-25-64-58-55(73(34)37)19-52(46-28-67(4)49-13-10-40(77-7)16-43(46)49)70(58)31-80-83(76,81-32-71-53(20-56-59(71)65-26-38-23-62-35(2)74(38)56)47-29-68(5)50-14-11-41(78-8)17-44(47)50)82-33-72-54(21-57-60(72)66-27-39-24-63-36(3)75(39)57)48-30-69(6)51-15-12-42(79-9)18-45(48)51/h10-30H,31-33H2,1-9H3
InChIKeyZVGGVENWJAHWHI-UHFFFAOYSA-N
MW1128.16 g/mol
LogP11.54
Rot. Bonds15

About tris[[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]methyl] phosphate

tris[[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]methyl] phosphate (PubChem CID 90281750) has the molecular formula C60H54N15O7P and a molecular weight of 1128.16 g/mol. Its IUPAC name is tris[[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]methyl] phosphate.

Molecular Properties

Compound Nametris[[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]methyl] phosphate
PubChem CID90281750
Molecular FormulaC60H54N15O7P
Molecular Weight1128.16 g/mol
Exact Mass1127.41
IUPAC Nametris[[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]methyl] phosphate
SMILESCOc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C)n43)n1COP(=O)(OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)cn2C
InChIInChI=1S/C60H54N15O7P/c1-34-61-22-37-25-64-58-55(73(34)37)19-52(46-28-67(4)49-13-10-40(77-7)16-43(46)49)70(58)31-80-83(76,81-32-71-53(20-56-59(71)65-26-38-23-62-35(2)74(38)56)47-29-68(5)50-14-11-41(78-8)17-44(47)50)82-33-72-54(21-57-60(72)66-27-39-24-63-36(3)75(39)57)48-30-69(6)51-15-12-42(79-9)18-45(48)51/h10-30H,31-33H2,1-9H3
InChIKeyZVGGVENWJAHWHI-UHFFFAOYSA-N
XLogP11.54
TPSA192.60 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.16
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tris[[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]methyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[[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]methyl] phosphate?
The IUPAC name of tris[[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]methyl] phosphate (CID 90281750) is tris[[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]methyl] phosphate.
What is the SMILES notation for tris[[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]methyl] phosphate?
The canonical SMILES for tris[[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]methyl] phosphate is COc1ccc2c(c1)c(-c1cc3c(ncc4cnc(C)n43)n1COP(=O)(OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)OCn1c(-c3cn(C)c4ccc(OC)cc34)cc3c1ncc1cnc(C)n13)cn2C.
What is the InChIKey of tris[[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]methyl] phosphate?
The InChIKey is ZVGGVENWJAHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N15O7P/c1-34-61-22-37-25-64-58-55(73(34)37)19-52(46-28-67(4)49-13-10-40(77-7)16-43(46)49)70(58)31-80-83(76,81-32-71-53(20-56-59(71)65-26-38-23-62-35(2)74(38)56)47-29-68(5)50-14-11-41(78-8)17-44(47)50)82-33-72-54(21-57-60(72)66-27-39-24-63-36(3)75(39)57)48-30-69(6)51-15-12-42(79-9)18-45(48)51/h10-30H,31-33H2,1-9H3.
What are the key properties of tris[[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]methyl] phosphate?
tris[[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]methyl] phosphate has a molecular weight of 1128.16 g/mol, XLogP of 11.54, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[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]methyl] phosphate is sourced from PubChem (CID 90281750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).