5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C48H28N2S2 — CID 176627722

IUPAC5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccc3ccccc3c2)-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2S5)cc1
InChIInChI=1S/C48H28N2S2/c1-2-11-30(12-3-1)35-15-8-17-40-45(35)46-38-16-9-19-42-47(38)50(48(46)49(40)34-23-20-29-10-4-5-13-31(29)26-34)39-25-22-33(28-44(39)52-42)32-21-24-37-36-14-6-7-18-41(36)51-43(37)27-32/h1-28H
InChIKeyKGLIGEQDBSRBQU-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.05
Rot. Bonds3

About 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627722) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
PubChem CID176627722
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC Name5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccc3ccccc3c2)-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2S5)cc1
InChIInChI=1S/C48H28N2S2/c1-2-11-30(12-3-1)35-15-8-17-40-45(35)46-38-16-9-19-42-47(38)50(48(46)49(40)34-23-20-29-10-4-5-13-31(29)26-34)39-25-22-33(28-44(39)52-42)32-21-24-37-36-14-6-7-18-41(36)51-43(37)27-32/h1-28H
InChIKeyKGLIGEQDBSRBQU-UHFFFAOYSA-N
XLogP14.05
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

16,21-diphenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627116
5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627457
16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627507
21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627540
4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627598
16-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627924
21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627942
21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627748
21-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627395
21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627588
17-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627423
21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627961

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627722) is 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccc3ccccc3c2)-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2S5)cc1.
What is the InChIKey of 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is KGLIGEQDBSRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-2-11-30(12-3-1)35-15-8-17-40-45(35)46-38-16-9-19-42-47(38)50(48(46)49(40)34-23-20-29-10-4-5-13-31(29)26-34)39-25-22-33(28-44(39)52-42)32-21-24-37-36-14-6-7-18-41(36)51-43(37)27-32/h1-28H.
What are the key properties of 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 696.90 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-3-yl-21-naphthalen-2-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).