9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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

C39H26N2S — CID 126538238

IUPAC9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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
SMILESC=C/C(=C\C)n1c2ccccc2c2c3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c3ccccc3c21
InChIInChI=1S/C39H26N2S/c1-3-24(4-2)40-31-20-10-7-17-29(31)35-36-30-18-8-11-21-32(30)41(38(36)27-16-6-5-15-26(27)37(35)40)33-22-13-19-28-25-14-9-12-23-34(25)42-39(28)33/h3-23H,1H2,2H3/b24-4+
InChIKeyAVOWPFUDVGLZMH-FZZGJVLGSA-N
MW554.72 g/mol
LogP11.46
Rot. Bonds3

About 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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 126538238) has the molecular formula C39H26N2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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 CID126538238
Molecular FormulaC39H26N2S
Molecular Weight554.72 g/mol
Exact Mass554.18
IUPAC Name9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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
SMILESC=C/C(=C\C)n1c2ccccc2c2c3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c3ccccc3c21
InChIInChI=1S/C39H26N2S/c1-3-24(4-2)40-31-20-10-7-17-29(31)35-36-30-18-8-11-21-32(30)41(38(36)27-16-6-5-15-26(27)37(35)40)33-22-13-19-28-25-14-9-12-23-34(25)42-39(28)33/h3-23H,1H2,2H3/b24-4+
InChIKeyAVOWPFUDVGLZMH-FZZGJVLGSA-N
XLogP11.46
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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

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Related Compounds

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N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine
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9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
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
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9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
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20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640080
12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;12-dibenzothiophen-4-yl-5-phenylindolo[3,2-c]carbazole
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3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640281

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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 126538238) is 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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 C=C/C(=C\C)n1c2ccccc2c2c3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c3ccccc3c21.
What is the InChIKey of 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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 AVOWPFUDVGLZMH-FZZGJVLGSA-N. The full InChI is InChI=1S/C39H26N2S/c1-3-24(4-2)40-31-20-10-7-17-29(31)35-36-30-18-8-11-21-32(30)41(38(36)27-16-6-5-15-26(27)37(35)40)33-22-13-19-28-25-14-9-12-23-34(25)42-39(28)33/h3-23H,1H2,2H3/b24-4+.
What are the key properties of 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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-4-yl-18-[(3E)-penta-1,3-dien-3-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 554.72 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-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 126538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).