7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene

C56H37N5S — CID 90184122

About 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene

7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene (PubChem CID 90184122) has the molecular formula C56H37N5S and a molecular weight of 812.01 g/mol. Its IUPAC name is 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene.

Molecular Properties

• Compound Name: 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene
• PubChem CID: 90184122
• Molecular Formula: C56H37N5S
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.28
• IUPAC Name: 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene
• SMILES: CC1(C)c2ccccc2-n2ccc3c2c1cc1c2cc(-c4cccc5c4sc4ccccc45)ccc2n(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c13
• InChI: InChI=1S/C56H37N5S/c1-56(2)45-24-10-11-25-48(45)60-30-29-42-50-44(33-46(56)51(42)60)43-32-36(39-22-14-23-41-40-21-9-12-26-49(40)62-52(39)41)27-28-47(43)61(50)38-20-13-19-37(31-38)55-58-53(34-15-5-3-6-16-34)57-54(59-55)35-17-7-4-8-18-35/h3-33H,1-2H3
• InChIKey: NRXPMKRGGUAWOS-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene?

The IUPAC name of 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene (CID 90184122) is 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene.

What is the SMILES notation for 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene?

The canonical SMILES for 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene is CC1(C)c2ccccc2-n2ccc3c2c1cc1c2cc(-c4cccc5c4sc4ccccc45)ccc2n(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c13.

What is the InChIKey of 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene?

The InChIKey is NRXPMKRGGUAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5S/c1-56(2)45-24-10-11-25-48(45)60-30-29-42-50-44(33-46(56)51(42)60)43-32-36(39-22-14-23-41-40-21-9-12-26-49(40)62-52(39)41)27-28-47(43)61(50)38-20-13-19-37(31-38)55-58-53(34-15-5-3-6-16-34)57-54(59-55)35-17-7-4-8-18-35/h3-33H,1-2H3.

What are the key properties of 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene?

7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene has a molecular weight of 812.01 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene is sourced from PubChem (CID 90184122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).