7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide

C42H27N3O3S — CID 139574705

IUPAC7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide
SMILESO=S1(=O)c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccccc5)c5ccccc54)c4ccccc43)cc2Oc2ccncc21
InChIInChI=1S/C42H27N3O3S/c46-49(47)40-23-22-29(26-39(40)48-38-24-25-43-27-41(38)49)45-36-20-10-6-16-32(36)42(33-17-7-11-21-37(33)45)30-14-4-8-18-34(30)44(28-12-2-1-3-13-28)35-19-9-5-15-31(35)42/h1-27H
InChIKeyAJEYFZATMAXMSY-UHFFFAOYSA-N
MW653.76 g/mol
LogP9.97
Rot. Bonds2

About 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide

7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide (PubChem CID 139574705) has the molecular formula C42H27N3O3S and a molecular weight of 653.76 g/mol. Its IUPAC name is 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide.

Molecular Properties

Compound Name7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide
PubChem CID139574705
Molecular FormulaC42H27N3O3S
Molecular Weight653.76 g/mol
Exact Mass653.18
IUPAC Name7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide
SMILESO=S1(=O)c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccccc5)c5ccccc54)c4ccccc43)cc2Oc2ccncc21
InChIInChI=1S/C42H27N3O3S/c46-49(47)40-23-22-29(26-39(40)48-38-24-25-43-27-41(38)49)45-36-20-10-6-16-32(36)42(33-17-7-11-21-37(33)45)30-14-4-8-18-34(30)44(28-12-2-1-3-13-28)35-19-9-5-15-31(35)42/h1-27H
InChIKeyAJEYFZATMAXMSY-UHFFFAOYSA-N
XLogP9.97
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide?
The IUPAC name of 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide (CID 139574705) is 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide.
What is the SMILES notation for 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide?
The canonical SMILES for 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide is O=S1(=O)c2ccc(N3c4ccccc4C4(c5ccccc5N(c5ccccc5)c5ccccc54)c4ccccc43)cc2Oc2ccncc21.
What is the InChIKey of 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide?
The InChIKey is AJEYFZATMAXMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O3S/c46-49(47)40-23-22-29(26-39(40)48-38-24-25-43-27-41(38)49)45-36-20-10-6-16-32(36)42(33-17-7-11-21-37(33)45)30-14-4-8-18-34(30)44(28-12-2-1-3-13-28)35-19-9-5-15-31(35)42/h1-27H.
What are the key properties of 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide?
7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide has a molecular weight of 653.76 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)-[1,4]benzoxathiino[3,2-c]pyridine 10,10-dioxide is sourced from PubChem (CID 139574705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).