21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one

C38H23NOS — CID 71249547

IUPAC21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
SMILESO=C1c2ccccc2C2(c3ccccc31)c1ccccc1-c1cc3c(cc12)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C38H23NOS/c40-37-26-15-5-8-18-30(26)38(31-19-9-6-16-27(31)37)29-17-7-4-14-25(29)28-22-34-36(23-32(28)38)41-35-21-11-10-20-33(35)39(34)24-12-2-1-3-13-24/h1-23H
InChIKeyWEJGVKBEOQHZAY-UHFFFAOYSA-N
MW541.68 g/mol
LogP9.53
Rot. Bonds1

About 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one

21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one (PubChem CID 71249547) has the molecular formula C38H23NOS and a molecular weight of 541.68 g/mol. Its IUPAC name is 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one.

Molecular Properties

Compound Name21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
PubChem CID71249547
Molecular FormulaC38H23NOS
Molecular Weight541.68 g/mol
Exact Mass541.15
IUPAC Name21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
SMILESO=C1c2ccccc2C2(c3ccccc31)c1ccccc1-c1cc3c(cc12)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C38H23NOS/c40-37-26-15-5-8-18-30(26)38(31-19-9-6-16-27(31)37)29-17-7-4-14-25(29)28-22-34-36(23-32(28)38)41-35-21-11-10-20-33(35)39(34)24-12-2-1-3-13-24/h1-23H
InChIKeyWEJGVKBEOQHZAY-UHFFFAOYSA-N
XLogP9.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one?
The IUPAC name of 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one (CID 71249547) is 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one.
What is the SMILES notation for 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one?
The canonical SMILES for 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one is O=C1c2ccccc2C2(c3ccccc31)c1ccccc1-c1cc3c(cc12)Sc1ccccc1N3c1ccccc1.
What is the InChIKey of 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one?
The InChIKey is WEJGVKBEOQHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NOS/c40-37-26-15-5-8-18-30(26)38(31-19-9-6-16-27(31)37)29-17-7-4-14-25(29)28-22-34-36(23-32(28)38)41-35-21-11-10-20-33(35)39(34)24-12-2-1-3-13-24/h1-23H.
What are the key properties of 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one?
21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one has a molecular weight of 541.68 g/mol, XLogP of 9.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one is sourced from PubChem (CID 71249547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).