3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide

C32H44I2N2O2 — CID 159223906

IUPAC3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide
SMILESC1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.I.I
InChIInChI=1S/2C12H9NO.4C2H6.2HI/c1-2-4-10-9(3-1)5-6-11-12(10)13-7-8-14-11;1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;4*1-2;;/h2*1-7H,8H2;4*1-2H3;2*1H
InChIKeyZSLBCVXJNLEUCS-UHFFFAOYSA-N
MW742.52 g/mol
LogP11.21
Rot. Bonds

About 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide

3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide (PubChem CID 159223906) has the molecular formula C32H44I2N2O2 and a molecular weight of 742.52 g/mol. Its IUPAC name is 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide.

Molecular Properties

Compound Name3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide
PubChem CID159223906
Molecular FormulaC32H44I2N2O2
Molecular Weight742.52 g/mol
Exact Mass742.15
IUPAC Name3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide
SMILESC1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.I.I
InChIInChI=1S/2C12H9NO.4C2H6.2HI/c1-2-4-10-9(3-1)5-6-11-12(10)13-7-8-14-11;1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;4*1-2;;/h2*1-7H,8H2;4*1-2H3;2*1H
InChIKeyZSLBCVXJNLEUCS-UHFFFAOYSA-N
XLogP11.21
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.52
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
CID 160670834
naphtho[1,2-c]diazete
CID 54377699
2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium
CID 20784127
CID 59729788
CID 59729788
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
3H-naphtho[1,2-f]chromene
CID 21107825
4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]
CID 58795481
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
N,N-dimethyl-1H-benzo[f][1,3]benzoxazin-3-amine
CID 142772734
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide?
The IUPAC name of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide (CID 159223906) is 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide.
What is the SMILES notation for 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide?
The canonical SMILES for 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide is C1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.I.I.
What is the InChIKey of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide?
The InChIKey is ZSLBCVXJNLEUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO.4C2H6.2HI/c1-2-4-10-9(3-1)5-6-11-12(10)13-7-8-14-11;1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11;4*1-2;;/h2*1-7H,8H2;4*1-2H3;2*1H.
What are the key properties of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide?
3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide has a molecular weight of 742.52 g/mol, XLogP of 11.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide is sourced from PubChem (CID 159223906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).