9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C40H23IN2S — CID 146775593

IUPAC9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESIc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c4ccccc4c32)cc1
InChIInChI=1S/C40H23IN2S/c41-24-17-19-25(20-18-24)42-33-14-6-3-12-31(33)37-38-32-13-4-7-15-34(32)43(40(38)30-11-2-1-10-29(30)39(37)42)26-21-22-28-27-9-5-8-16-35(27)44-36(28)23-26/h1-23H
InChIKeyRSQUNMDHACJNKG-UHFFFAOYSA-N
MW690.61 g/mol
LogP12.01
Rot. Bonds2

About 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 146775593) has the molecular formula C40H23IN2S and a molecular weight of 690.61 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
PubChem CID146775593
Molecular FormulaC40H23IN2S
Molecular Weight690.61 g/mol
Exact Mass690.06
IUPAC Name9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESIc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c4ccccc4c32)cc1
InChIInChI=1S/C40H23IN2S/c41-24-17-19-25(20-18-24)42-33-14-6-3-12-31(33)37-38-32-13-4-7-15-34(32)43(40(38)30-11-2-1-10-29(30)39(37)42)26-21-22-28-27-9-5-8-16-35(27)44-36(28)23-26/h1-23H
InChIKeyRSQUNMDHACJNKG-UHFFFAOYSA-N
XLogP12.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

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CID 126501158
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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The IUPAC name of 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 146775593) is 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The canonical SMILES for 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is Ic1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c4c4ccccc4c32)cc1.
What is the InChIKey of 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The InChIKey is RSQUNMDHACJNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23IN2S/c41-24-17-19-25(20-18-24)42-33-14-6-3-12-31(33)37-38-32-13-4-7-15-34(32)43(40(38)30-11-2-1-10-29(30)39(37)42)26-21-22-28-27-9-5-8-16-35(27)44-36(28)23-26/h1-23H.
What are the key properties of 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 690.61 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 146775593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).