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

C32H44N2O2P2S2 — CID 160670834

IUPAC3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
SMILESC1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.P=S.P=S
InChIInChI=1S/2C12H9NO.4C2H6.2HPS/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;6*1-2/h2*1-7H,8H2;4*1-2H3;2*1H
InChIKeyRMXHBQUJBJREPN-UHFFFAOYSA-N
MW614.80 g/mol
LogP11.16
Rot. Bonds

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

3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane (PubChem CID 160670834) has the molecular formula C32H44N2O2P2S2 and a molecular weight of 614.80 g/mol. Its IUPAC name is 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane.

Molecular Properties

Compound Name3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
PubChem CID160670834
Molecular FormulaC32H44N2O2P2S2
Molecular Weight614.80 g/mol
Exact Mass614.23
IUPAC Name3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
SMILESC1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.P=S.P=S
InChIInChI=1S/2C12H9NO.4C2H6.2HPS/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;6*1-2/h2*1-7H,8H2;4*1-2H3;2*1H
InChIKeyRMXHBQUJBJREPN-UHFFFAOYSA-N
XLogP11.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;dihydroiodide
CID 159223906
2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium
CID 20784127
naphtho[1,2-c]diazete
CID 54377699
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
1-(3-methoxyphenyl)-3H-benzo[f]chromene
CID 155141802
19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]
CID 101446608
4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]
CID 58795481
benzo[a]oxanthren-10-ylboronic acid;ethane
CID 142294193

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane?
The IUPAC name of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane (CID 160670834) is 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane.
What is the SMILES notation for 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane?
The canonical SMILES for 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane is C1=Nc2c(ccc3ccccc23)OC1.C1=Nc2ccc3ccccc3c2OC1.CC.CC.CC.CC.P=S.P=S.
What is the InChIKey of 3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane?
The InChIKey is RMXHBQUJBJREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO.4C2H6.2HPS/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;6*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;sulfanylidenephosphane?
3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane has a molecular weight of 614.80 g/mol, XLogP of 11.16, 0 rotatable bonds, 0 hydrogen bond donors, and 6 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;sulfanylidenephosphane is sourced from PubChem (CID 160670834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).