methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane

C80H89N5O5 — CID 158853295

IUPACmethane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
SMILESC.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.CCC.CCC.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C31H30N2O2.3C14H13NO.2C3H8.CH4/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;3*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;2*1-3-2;/h3-18H,19-22H2,1-2H3;3*1-9H,10-11H2;2*3H2,1-2H3;1H4
InChIKeyIZSQXXIFDNUJLI-UHFFFAOYSA-N
MW1200.62 g/mol
LogP19.32
Rot. Bonds7

About methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane

methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane (PubChem CID 158853295) has the molecular formula C80H89N5O5 and a molecular weight of 1200.62 g/mol. Its IUPAC name is methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane.

Molecular Properties

Compound Namemethane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
PubChem CID158853295
Molecular FormulaC80H89N5O5
Molecular Weight1200.62 g/mol
Exact Mass1199.69
IUPAC Namemethane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
SMILESC.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.CCC.CCC.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/C31H30N2O2.3C14H13NO.2C3H8.CH4/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;3*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;2*1-3-2;/h3-18H,19-22H2,1-2H3;3*1-9H,10-11H2;2*3H2,1-2H3;1H4
InChIKeyIZSQXXIFDNUJLI-UHFFFAOYSA-N
XLogP19.32
TPSA62.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.62
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane?
The IUPAC name of methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane (CID 158853295) is methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane.
What is the SMILES notation for methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane?
The canonical SMILES for methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane is C.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.CCC.CCC.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1.
What is the InChIKey of methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane?
The InChIKey is IZSQXXIFDNUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2.3C14H13NO.2C3H8.CH4/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;3*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;2*1-3-2;/h3-18H,19-22H2,1-2H3;3*1-9H,10-11H2;2*3H2,1-2H3;1H4.
What are the key properties of methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane?
methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane has a molecular weight of 1200.62 g/mol, XLogP of 19.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane is sourced from PubChem (CID 158853295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).