acridine;phenazine;phenoxathiine;9H-xanthene

C50H35N3O2S — CID 159809613

IUPACacridine;phenazine;phenoxathiine;9H-xanthene
SMILESc1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C13H9N.C13H10O.C12H8N2.C12H8OS/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-9H;1-8H,9H2;2*1-8H
InChIKeyNKVWBYTWXCNTDX-UHFFFAOYSA-N
MW741.92 g/mol
LogP13.50
Rot. Bonds

About acridine;phenazine;phenoxathiine;9H-xanthene

acridine;phenazine;phenoxathiine;9H-xanthene (PubChem CID 159809613) has the molecular formula C50H35N3O2S and a molecular weight of 741.92 g/mol. Its IUPAC name is acridine;phenazine;phenoxathiine;9H-xanthene.

Molecular Properties

Compound Nameacridine;phenazine;phenoxathiine;9H-xanthene
PubChem CID159809613
Molecular FormulaC50H35N3O2S
Molecular Weight741.92 g/mol
Exact Mass741.24
IUPAC Nameacridine;phenazine;phenoxathiine;9H-xanthene
SMILESc1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C13H9N.C13H10O.C12H8N2.C12H8OS/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-9H;1-8H,9H2;2*1-8H
InChIKeyNKVWBYTWXCNTDX-UHFFFAOYSA-N
XLogP13.50
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;9H-xanthene
CID 141402821
9H-xanthene
CID 7107
9H-xanthen-2-ol
CID 10219823
acridine
CID 21226281
biphenylene;9H-xanthene
CID 69049558
acridine;dihydrate
CID 172843020
acridine;methane
CID 21324126
acridine;iron
CID 158030240
acridine;sulfane
CID 159134653
acridine;argon
CID 157415582
acridine;ethane
CID 123684759
2-tert-butyl-9H-xanthene
CID 20815655

Frequently Asked Questions

What is the IUPAC name of acridine;phenazine;phenoxathiine;9H-xanthene?
The IUPAC name of acridine;phenazine;phenoxathiine;9H-xanthene (CID 159809613) is acridine;phenazine;phenoxathiine;9H-xanthene.
What is the SMILES notation for acridine;phenazine;phenoxathiine;9H-xanthene?
The canonical SMILES for acridine;phenazine;phenoxathiine;9H-xanthene is c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of acridine;phenazine;phenoxathiine;9H-xanthene?
The InChIKey is NKVWBYTWXCNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C13H10O.C12H8N2.C12H8OS/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-9H;1-8H,9H2;2*1-8H.
What are the key properties of acridine;phenazine;phenoxathiine;9H-xanthene?
acridine;phenazine;phenoxathiine;9H-xanthene has a molecular weight of 741.92 g/mol, XLogP of 13.50, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;phenazine;phenoxathiine;9H-xanthene is sourced from PubChem (CID 159809613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).