6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene

C68H45N5S — CID 90270315

About 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene

6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene (PubChem CID 90270315) has the molecular formula C68H45N5S and a molecular weight of 964.21 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene.

Molecular Properties

• Compound Name: 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene
• PubChem CID: 90270315
• Molecular Formula: C68H45N5S
• Molecular Weight: 964.21 g/mol
• Exact Mass: 963.34
• IUPAC Name: 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cc3c(cc1n2-c1ccccc1)c1cc(-c2cccc4c2sc2ccccc24)ccc1n3-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C68H45N5S/c1-68(2)57-30-14-12-27-53(57)63-62(68)56-41-59-55(40-60(56)73(63)48-24-10-5-11-25-48)54-39-46(50-28-17-29-52-51-26-13-15-31-61(51)74-64(50)52)34-37-58(54)72(59)49-35-32-42(33-36-49)45-22-16-23-47(38-45)67-70-65(43-18-6-3-7-19-43)69-66(71-67)44-20-8-4-9-21-44/h3-41H,1-2H3
• InChIKey: YWPUXHRSUWKWLB-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.21
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene?

The IUPAC name of 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene (CID 90270315) is 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene.

What is the SMILES notation for 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene?

The canonical SMILES for 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1cc3c(cc1n2-c1ccccc1)c1cc(-c2cccc4c2sc2ccccc24)ccc1n3-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene?

The InChIKey is YWPUXHRSUWKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45N5S/c1-68(2)57-30-14-12-27-53(57)63-62(68)56-41-59-55(40-60(56)73(63)48-24-10-5-11-25-48)54-39-46(50-28-17-29-52-51-26-13-15-31-61(51)74-64(50)52)34-37-58(54)72(59)49-35-32-42(33-36-49)45-22-16-23-47(38-45)67-70-65(43-18-6-3-7-19-43)69-66(71-67)44-20-8-4-9-21-44/h3-41H,1-2H3.

What are the key properties of 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene?

6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene has a molecular weight of 964.21 g/mol, XLogP of 17.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene is sourced from PubChem (CID 90270315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).