spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one

C46H38N2O2 — CID 139318856

IUPACspiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one
SMILESO=C1c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCCN5CCC4
InChIInChI=1S/C46H38N2O2/c49-45-35-23-29-21-27-9-5-17-47-19-7-11-31(43(27)47)33(29)25-39(35)46(37-13-1-3-15-41(37)50-42-16-4-2-14-38(42)46)40-26-34-30(24-36(40)45)22-28-10-6-18-48-20-8-12-32(34)44(28)48/h1-4,13-16,21-26H,5-12,17-20H2
InChIKeyFQZIUYGZCVJNEX-UHFFFAOYSA-N
MW650.82 g/mol
LogP9.42
Rot. Bonds

About spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one

spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one (PubChem CID 139318856) has the molecular formula C46H38N2O2 and a molecular weight of 650.82 g/mol. Its IUPAC name is spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one.

Molecular Properties

Compound Namespiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one
PubChem CID139318856
Molecular FormulaC46H38N2O2
Molecular Weight650.82 g/mol
Exact Mass650.29
IUPAC Namespiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one
SMILESO=C1c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCCN5CCC4
InChIInChI=1S/C46H38N2O2/c49-45-35-23-29-21-27-9-5-17-47-19-7-11-31(43(27)47)33(29)25-39(35)46(37-13-1-3-15-41(37)50-42-16-4-2-14-38(42)46)40-26-34-30(24-36(40)45)22-28-10-6-18-48-20-8-12-32(34)44(28)48/h1-4,13-16,21-26H,5-12,17-20H2
InChIKeyFQZIUYGZCVJNEX-UHFFFAOYSA-N
XLogP9.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one?
The IUPAC name of spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one (CID 139318856) is spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one.
What is the SMILES notation for spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one?
The canonical SMILES for spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one is O=C1c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCCN5CCC4.
What is the InChIKey of spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one?
The InChIKey is FQZIUYGZCVJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2/c49-45-35-23-29-21-27-9-5-17-47-19-7-11-31(43(27)47)33(29)25-39(35)46(37-13-1-3-15-41(37)50-42-16-4-2-14-38(42)46)40-26-34-30(24-36(40)45)22-28-10-6-18-48-20-8-12-32(34)44(28)48/h1-4,13-16,21-26H,5-12,17-20H2.
What are the key properties of spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one?
spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one has a molecular weight of 650.82 g/mol, XLogP of 9.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[13,31-diazanonacyclo[25.7.1.19,13.02,25.04,23.06,21.08,19.031,35.017,36]hexatriaconta-1,3,6,8,17(36),18,20,23,25,27(35)-decaene-5,9'-xanthene]-22-one is sourced from PubChem (CID 139318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).