tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate

C72H69N18O4P — CID 122621889

IUPACtris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate
SMILESO=P(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C72H69N18O4P/c91-95(92-52-28-34-85(35-29-52)70-73-40-49(41-74-70)55-16-19-58-67(82-55)88-61(22-25-64(88)79-58)46-10-4-1-5-11-46,93-53-30-36-86(37-31-53)71-75-42-50(43-76-71)56-17-20-59-68(83-56)89-62(23-26-65(89)80-59)47-12-6-2-7-13-47)94-54-32-38-87(39-33-54)72-77-44-51(45-78-72)57-18-21-60-69(84-57)90-63(24-27-66(90)81-60)48-14-8-3-9-15-48/h1-21,40-45,52-54,61-63H,22-39H2
InChIKeyYQGOEFKAMDVXDM-UHFFFAOYSA-N
MW1281.44 g/mol
LogP12.36
Rot. Bonds15

About tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate

tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate (PubChem CID 122621889) has the molecular formula C72H69N18O4P and a molecular weight of 1281.44 g/mol. Its IUPAC name is tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate.

Molecular Properties

Compound Nametris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate
PubChem CID122621889
Molecular FormulaC72H69N18O4P
Molecular Weight1281.44 g/mol
Exact Mass1280.55
IUPAC Nametris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate
SMILESO=P(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C72H69N18O4P/c91-95(92-52-28-34-85(35-29-52)70-73-40-49(41-74-70)55-16-19-58-67(82-55)88-61(22-25-64(88)79-58)46-10-4-1-5-11-46,93-53-30-36-86(37-31-53)71-75-42-50(43-76-71)56-17-20-59-68(83-56)89-62(23-26-65(89)80-59)47-12-6-2-7-13-47)94-54-32-38-87(39-33-54)72-77-44-51(45-78-72)57-18-21-60-69(84-57)90-63(24-27-66(90)81-60)48-14-8-3-9-15-48/h1-21,40-45,52-54,61-63H,22-39H2
InChIKeyYQGOEFKAMDVXDM-UHFFFAOYSA-N
XLogP12.36
TPSA223.95 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.44
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate?
The IUPAC name of tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate (CID 122621889) is tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate.
What is the SMILES notation for tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate?
The canonical SMILES for tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate is O=P(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1.
What is the InChIKey of tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate?
The InChIKey is YQGOEFKAMDVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69N18O4P/c91-95(92-52-28-34-85(35-29-52)70-73-40-49(41-74-70)55-16-19-58-67(82-55)88-61(22-25-64(88)79-58)46-10-4-1-5-11-46,93-53-30-36-86(37-31-53)71-75-42-50(43-76-71)56-17-20-59-68(83-56)89-62(23-26-65(89)80-59)47-12-6-2-7-13-47)94-54-32-38-87(39-33-54)72-77-44-51(45-78-72)57-18-21-60-69(84-57)90-63(24-27-66(90)81-60)48-14-8-3-9-15-48/h1-21,40-45,52-54,61-63H,22-39H2.
What are the key properties of tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate?
tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate has a molecular weight of 1281.44 g/mol, XLogP of 12.36, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]piperidin-4-yl] phosphate is sourced from PubChem (CID 122621889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).