4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine

C30H20N2O4 — CID 70145384

IUPAC4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine
SMILESNc1cc2c(c(-c3cccc(-c4cc(N)cc5c4Oc4ccccc4O5)c3)c1)Oc1ccccc1O2
InChIInChI=1S/C30H20N2O4/c31-19-13-21(29-27(15-19)33-23-8-1-3-10-25(23)35-29)17-6-5-7-18(12-17)22-14-20(32)16-28-30(22)36-26-11-4-2-9-24(26)34-28/h1-16H,31-32H2
InChIKeyZKPRSVDXFQOFPK-UHFFFAOYSA-N
MW472.50 g/mol
LogP7.98
Rot. Bonds2

About 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine

4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine (PubChem CID 70145384) has the molecular formula C30H20N2O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine.

Molecular Properties

Compound Name4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine
PubChem CID70145384
Molecular FormulaC30H20N2O4
Molecular Weight472.50 g/mol
Exact Mass472.14
IUPAC Name4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine
SMILESNc1cc2c(c(-c3cccc(-c4cc(N)cc5c4Oc4ccccc4O5)c3)c1)Oc1ccccc1O2
InChIInChI=1S/C30H20N2O4/c31-19-13-21(29-27(15-19)33-23-8-1-3-10-25(23)35-29)17-6-5-7-18(12-17)22-14-20(32)16-28-30(22)36-26-11-4-2-9-24(26)34-28/h1-16H,31-32H2
InChIKeyZKPRSVDXFQOFPK-UHFFFAOYSA-N
XLogP7.98
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-12-yl)phenyl]-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 118145223
dibenzo-p-dioxin-2-amine
CID 1070744
3-oxatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),2(4),5,7,9,11,13-heptaene
CID 71361424
dibenzo-p-dioxin-1,4-diamine
CID 45028383
2-[3-(2-aminophenyl)phenyl]aniline
CID 69336555
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
thieno[3,4-b][1,4]benzodioxine-1,3-diamine
CID 134179866
3,4,5-triphenylaniline
CID 123249258
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138573902
1,3-dimethyldibenzo-p-dioxin
CID 131860997
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine?
The IUPAC name of 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine (CID 70145384) is 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine.
What is the SMILES notation for 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine?
The canonical SMILES for 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine is Nc1cc2c(c(-c3cccc(-c4cc(N)cc5c4Oc4ccccc4O5)c3)c1)Oc1ccccc1O2.
What is the InChIKey of 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine?
The InChIKey is ZKPRSVDXFQOFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4/c31-19-13-21(29-27(15-19)33-23-8-1-3-10-25(23)35-29)17-6-5-7-18(12-17)22-14-20(32)16-28-30(22)36-26-11-4-2-9-24(26)34-28/h1-16H,31-32H2.
What are the key properties of 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine?
4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine has a molecular weight of 472.50 g/mol, XLogP of 7.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine is sourced from PubChem (CID 70145384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).