10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile

C33H18N2OS — CID 167156949

IUPAC10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile
SMILESN#Cc1ccc2c(c1)N1c3ccccc3C3(c4ccccc4C(=O)c4ccccc43)c3cccc(c31)S2
InChIInChI=1S/C33H18N2OS/c34-19-20-16-17-29-28(18-20)35-27-14-6-5-12-25(27)33(26-13-7-15-30(37-29)31(26)35)23-10-3-1-8-21(23)32(36)22-9-2-4-11-24(22)33/h1-18H
InChIKeyCPIOONUEYCNMKG-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.73
Rot. Bonds

About 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile

10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile (PubChem CID 167156949) has the molecular formula C33H18N2OS and a molecular weight of 490.59 g/mol. Its IUPAC name is 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile.

Molecular Properties

Compound Name10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile
PubChem CID167156949
Molecular FormulaC33H18N2OS
Molecular Weight490.59 g/mol
Exact Mass490.11
IUPAC Name10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile
SMILESN#Cc1ccc2c(c1)N1c3ccccc3C3(c4ccccc4C(=O)c4ccccc43)c3cccc(c31)S2
InChIInChI=1S/C33H18N2OS/c34-19-20-16-17-29-28(18-20)35-27-14-6-5-12-25(27)33(26-13-7-15-30(37-29)31(26)35)23-10-3-1-8-21(23)32(36)22-9-2-4-11-24(22)33/h1-18H
InChIKeyCPIOONUEYCNMKG-UHFFFAOYSA-N
XLogP7.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile?
The IUPAC name of 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile (CID 167156949) is 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile.
What is the SMILES notation for 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile?
The canonical SMILES for 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile is N#Cc1ccc2c(c1)N1c3ccccc3C3(c4ccccc4C(=O)c4ccccc43)c3cccc(c31)S2.
What is the InChIKey of 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile?
The InChIKey is CPIOONUEYCNMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2OS/c34-19-20-16-17-29-28(18-20)35-27-14-6-5-12-25(27)33(26-13-7-15-30(37-29)31(26)35)23-10-3-1-8-21(23)32(36)22-9-2-4-11-24(22)33/h1-18H.
What are the key properties of 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile?
10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 7.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile is sourced from PubChem (CID 167156949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).