8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline

C45H28N2OS — CID 118081250

IUPAC8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccc(-c4ccc(-c5ccccn5)c5cccnc45)cc3-c3c2ccc2c3Oc3ccccc3S2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45(31-14-5-2-6-15-31)36-23-20-29(32-21-22-33(38-17-9-10-26-46-38)34-16-11-27-47-43(32)34)28-35(36)42-37(45)24-25-41-44(42)48-39-18-7-8-19-40(39)49-41/h1-28H
InChIKeyAWGLBYKIWGYAMB-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.58
Rot. Bonds4

About 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline

8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline (PubChem CID 118081250) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline.

Molecular Properties

Compound Name8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline
PubChem CID118081250
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC Name8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccc(-c4ccc(-c5ccccn5)c5cccnc45)cc3-c3c2ccc2c3Oc3ccccc3S2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45(31-14-5-2-6-15-31)36-23-20-29(32-21-22-33(38-17-9-10-26-46-38)34-16-11-27-47-43(32)34)28-35(36)42-37(45)24-25-41-44(42)48-39-18-7-8-19-40(39)49-41/h1-28H
InChIKeyAWGLBYKIWGYAMB-UHFFFAOYSA-N
XLogP11.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline?
The IUPAC name of 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline (CID 118081250) is 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline.
What is the SMILES notation for 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline?
The canonical SMILES for 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline is c1ccc(C2(c3ccccc3)c3ccc(-c4ccc(-c5ccccn5)c5cccnc45)cc3-c3c2ccc2c3Oc3ccccc3S2)cc1.
What is the InChIKey of 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline?
The InChIKey is AWGLBYKIWGYAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45(31-14-5-2-6-15-31)36-23-20-29(32-21-22-33(38-17-9-10-26-46-38)34-16-11-27-47-43(32)34)28-35(36)42-37(45)24-25-41-44(42)48-39-18-7-8-19-40(39)49-41/h1-28H.
What are the key properties of 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline?
8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline has a molecular weight of 644.80 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8,8-diphenylindeno[2,1-c]phenoxathiin-11-yl)-5-pyridin-2-ylquinoline is sourced from PubChem (CID 118081250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).