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15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

C43H24N2S2 — CID 156514900

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)n31
InChIInChI=1S/C43H24N2S2/c1-4-11-30-23-40-34(20-27(30)8-1)35-24-37(45-38-22-29-10-3-2-9-28(29)21-36(38)44-43(45)42(35)47-40)26-18-16-25(17-19-26)31-13-7-14-33-32-12-5-6-15-39(32)46-41(31)33/h1-24H
InChIKeyKLFFKNSKAKITSJ-UHFFFAOYSA-N
MW632.81 g/mol
LogP12.86
Rot. Bonds2

About 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (PubChem CID 156514900) has the molecular formula C43H24N2S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
PubChem CID156514900
Molecular FormulaC43H24N2S2
Molecular Weight632.81 g/mol
Exact Mass632.14
IUPAC Name15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)n31
InChIInChI=1S/C43H24N2S2/c1-4-11-30-23-40-34(20-27(30)8-1)35-24-37(45-38-22-29-10-3-2-9-28(29)21-36(38)44-43(45)42(35)47-40)26-18-16-25(17-19-26)31-13-7-14-33-32-12-5-6-15-39(32)46-41(31)33/h1-24H
InChIKeyKLFFKNSKAKITSJ-UHFFFAOYSA-N
XLogP12.86
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The IUPAC name of 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (CID 156514900) is 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is c1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)n31.
What is the InChIKey of 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The InChIKey is KLFFKNSKAKITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2S2/c1-4-11-30-23-40-34(20-27(30)8-1)35-24-37(45-38-22-29-10-3-2-9-28(29)21-36(38)44-43(45)42(35)47-40)26-18-16-25(17-19-26)31-13-7-14-33-32-12-5-6-15-39(32)46-41(31)33/h1-24H.
What are the key properties of 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene has a molecular weight of 632.81 g/mol, XLogP of 12.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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