21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C43H26N2S — CID 129122778

IUPAC21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3c4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4ccc32)cc1
InChIInChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-37-22-8-5-18-35(37)40-38(45)25-24-33-31-16-4-7-21-36(31)44-42(41(33)40)28-13-10-12-27(26-28)30-19-11-20-34-32-17-6-9-23-39(32)46-43(30)34/h1-26H
InChIKeyCUFKWTMPZIEDCL-UHFFFAOYSA-N
MW602.76 g/mol
LogP12.19
Rot. Bonds3

About 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122778) has the molecular formula C43H26N2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129122778
Molecular FormulaC43H26N2S
Molecular Weight602.76 g/mol
Exact Mass602.18
IUPAC Name21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3c4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4ccc32)cc1
InChIInChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-37-22-8-5-18-35(37)40-38(45)25-24-33-31-16-4-7-21-36(31)44-42(41(33)40)28-13-10-12-27(26-28)30-19-11-20-34-32-17-6-9-23-39(32)46-43(30)34/h1-26H
InChIKeyCUFKWTMPZIEDCL-UHFFFAOYSA-N
XLogP12.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122778) is 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3c4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc5ccccc5c4ccc32)cc1.
What is the InChIKey of 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is CUFKWTMPZIEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S/c1-2-14-29(15-3-1)45-37-22-8-5-18-35(37)40-38(45)25-24-33-31-16-4-7-21-36(31)44-42(41(33)40)28-13-10-12-27(26-28)30-19-11-20-34-32-17-6-9-23-39(32)46-43(30)34/h1-26H.
What are the key properties of 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 602.76 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).