6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine

C25H32I2N2O2 — CID 12857905

IUPAC6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1cc(I)c2c(c1)CN(CN1COc3c(I)cc(C(C)(C)C)cc3C1)CO2
InChIInChI=1S/C25H32I2N2O2/c1-24(2,3)18-7-16-11-28(14-30-22(16)20(26)9-18)13-29-12-17-8-19(25(4,5)6)10-21(27)23(17)31-15-29/h7-10H,11-15H2,1-6H3
InChIKeyLBLIWKGTRFHITN-UHFFFAOYSA-N
MW646.35 g/mol
LogP6.45
Rot. Bonds2

About 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine (PubChem CID 12857905) has the molecular formula C25H32I2N2O2 and a molecular weight of 646.35 g/mol. Its IUPAC name is 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine
PubChem CID12857905
Molecular FormulaC25H32I2N2O2
Molecular Weight646.35 g/mol
Exact Mass646.06
IUPAC Name6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1cc(I)c2c(c1)CN(CN1COc3c(I)cc(C(C)(C)C)cc3C1)CO2
InChIInChI=1S/C25H32I2N2O2/c1-24(2,3)18-7-16-11-28(14-30-22(16)20(26)9-18)13-29-12-17-8-19(25(4,5)6)10-21(27)23(17)31-15-29/h7-10H,11-15H2,1-6H3
InChIKeyLBLIWKGTRFHITN-UHFFFAOYSA-N
XLogP6.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine (CID 12857905) is 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1cc(I)c2c(c1)CN(CN1COc3c(I)cc(C(C)(C)C)cc3C1)CO2.
What is the InChIKey of 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LBLIWKGTRFHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32I2N2O2/c1-24(2,3)18-7-16-11-28(14-30-22(16)20(26)9-18)13-29-12-17-8-19(25(4,5)6)10-21(27)23(17)31-15-29/h7-10H,11-15H2,1-6H3.
What are the key properties of 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine has a molecular weight of 646.35 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(6-tert-butyl-8-iodo-2,4-dihydro-1,3-benzoxazin-3-yl)methyl]-8-iodo-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 12857905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).