4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C43H23NOS2 — CID 71277178

IUPAC4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32
InChIInChI=1S/C43H23NOS2/c45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39/h1-23H
InChIKeyKZIMGUQPSLWCGH-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.27
Rot. Bonds2

About 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 71277178) has the molecular formula C43H23NOS2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID71277178
Molecular FormulaC43H23NOS2
Molecular Weight633.80 g/mol
Exact Mass633.12
IUPAC Name4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32
InChIInChI=1S/C43H23NOS2/c45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39/h1-23H
InChIKeyKZIMGUQPSLWCGH-UHFFFAOYSA-N
XLogP12.27
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 71277178) is 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2c(-c3ccc4sc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32.
What is the InChIKey of 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is KZIMGUQPSLWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NOS2/c45-43-33-10-2-1-9-31(33)41-27(26-15-20-40-35(22-26)30-8-4-6-12-38(30)47-40)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-14-19-39-34(21-24)29-7-3-5-11-37(29)46-39/h1-23H.
What are the key properties of 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 633.80 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-di(dibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 71277178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).