2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene

C42H36N2O3S — CID 159100017

IUPAC2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene
SMILESC1=CCN=C1.C1=Cc2ccccc2OC1.c1cc[nH]c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H10O.C12H8OS.C9H8O.2C4H5N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-5-3-1/h1-8H,9H2;1-8H;1-6H,7H2;1-3H,4H2;1-5H
InChIKeyKDDUQPZGIMDRQP-UHFFFAOYSA-N
MW648.83 g/mol
LogP11.06
Rot. Bonds

About 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene

2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene (PubChem CID 159100017) has the molecular formula C42H36N2O3S and a molecular weight of 648.83 g/mol. Its IUPAC name is 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene.

Molecular Properties

Compound Name2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene
PubChem CID159100017
Molecular FormulaC42H36N2O3S
Molecular Weight648.83 g/mol
Exact Mass648.24
IUPAC Name2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene
SMILESC1=CCN=C1.C1=Cc2ccccc2OC1.c1cc[nH]c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H10O.C12H8OS.C9H8O.2C4H5N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-5-3-1/h1-8H,9H2;1-8H;1-6H,7H2;1-3H,4H2;1-5H
InChIKeyKDDUQPZGIMDRQP-UHFFFAOYSA-N
XLogP11.06
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene?
The IUPAC name of 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene (CID 159100017) is 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene.
What is the SMILES notation for 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene?
The canonical SMILES for 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene is C1=CCN=C1.C1=Cc2ccccc2OC1.c1cc[nH]c1.c1ccc2c(c1)Cc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene?
The InChIKey is KDDUQPZGIMDRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C12H8OS.C9H8O.2C4H5N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-5-3-1/h1-8H,9H2;1-8H;1-6H,7H2;1-3H,4H2;1-5H.
What are the key properties of 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene?
2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene has a molecular weight of 648.83 g/mol, XLogP of 11.06, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;phenoxathiine;1H-pyrrole;2H-pyrrole;9H-xanthene is sourced from PubChem (CID 159100017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).