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

C32H20N2S — CID 176627116

IUPAC16,21-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
SMILESc1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccccc2)-c2ccccc2S5)cc1
InChIInChI=1S/C32H20N2S/c1-3-11-21(12-4-1)23-15-9-18-26-29(23)30-24-16-10-20-28-31(24)34(25-17-7-8-19-27(25)35-28)32(30)33(26)22-13-5-2-6-14-22/h1-20H
InChIKeyGDJRCQMHPODFNU-UHFFFAOYSA-N
MW464.59 g/mol
LogP8.86
Rot. Bonds2

About 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

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 (PubChem CID 176627116) has the molecular formula C32H20N2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,21-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
PubChem CID176627116
Molecular FormulaC32H20N2S
Molecular Weight464.59 g/mol
Exact Mass464.13
IUPAC Name16,21-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
SMILESc1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccccc2)-c2ccccc2S5)cc1
InChIInChI=1S/C32H20N2S/c1-3-11-21(12-4-1)23-15-9-18-26-29(23)30-24-16-10-20-28-31(24)34(25-17-7-8-19-27(25)35-28)32(30)33(26)22-13-5-2-6-14-22/h1-20H
InChIKeyGDJRCQMHPODFNU-UHFFFAOYSA-N
XLogP8.86
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-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
16-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 176627562
21-(9,9-dimethylfluoren-3-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 176627657
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-[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
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 176627610
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
21-(4-benzo[c]carbazol-7-ylphenyl)-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 176627775
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
18-[4-(3-carbazol-9-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-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2ccccc2)-c2ccccc2S5)cc1.
What is the InChIKey of 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?
The InChIKey is GDJRCQMHPODFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2S/c1-3-11-21(12-4-1)23-15-9-18-26-29(23)30-24-16-10-20-28-31(24)34(25-17-7-8-19-27(25)35-28)32(30)33(26)22-13-5-2-6-14-22/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 464.59 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176627116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).