9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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

C39H23IN2S — CID 154012217

IUPAC9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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
SMILESC1=CC(n2c3ccccc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c4ccccc4c32)=CC=I1
InChIInChI=1S/C39H23IN2S/c1-2-11-28-27(10-1)38-36(29-12-3-6-14-32(29)41(38)24-19-21-40-22-20-24)37-30-13-4-7-15-33(30)42(39(28)37)25-17-18-35-31(23-25)26-9-5-8-16-34(26)43-35/h1-23H
InChIKeyBKHNMEZSEXCUTB-UHFFFAOYSA-N
MW678.60 g/mol
LogP11.55
Rot. Bonds2

About 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 154012217) has the molecular formula C39H23IN2S and a molecular weight of 678.60 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 CID154012217
Molecular FormulaC39H23IN2S
Molecular Weight678.60 g/mol
Exact Mass678.06
IUPAC Name9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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
SMILESC1=CC(n2c3ccccc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c4ccccc4c32)=CC=I1
InChIInChI=1S/C39H23IN2S/c1-2-11-28-27(10-1)38-36(29-12-3-6-14-32(29)41(38)24-19-21-40-22-20-24)37-30-13-4-7-15-33(30)42(39(28)37)25-17-18-35-31(23-25)26-9-5-8-16-34(26)43-35/h1-23H
InChIKeyBKHNMEZSEXCUTB-UHFFFAOYSA-N
XLogP11.55
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.60
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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

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

Launch Full Analysis

Related Compounds

5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
9-dibenzothiophen-3-yl-18-(3-methylphenyl)-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 126501158
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
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
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705
9-dibenzothiophen-2-yl-18-(3-methylphenyl)-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-4-yl-18-(3-methylphenyl)-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-(4-methylphenyl)-18-phenyl-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 157115983
12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole
CID 163855017
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
12-(9-bromodibenzothiophen-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 148600416
CID 144619443
CID 144619443

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 154012217) is 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 C1=CC(n2c3ccccc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c4ccccc4c32)=CC=I1.
What is the InChIKey of 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 BKHNMEZSEXCUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23IN2S/c1-2-11-28-27(10-1)38-36(29-12-3-6-14-32(29)41(38)24-19-21-40-22-20-24)37-30-13-4-7-15-33(30)42(39(28)37)25-17-18-35-31(23-25)26-9-5-8-16-34(26)43-35/h1-23H.
What are the key properties of 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 678.60 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-18-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-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 154012217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).