3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole

C56H44N4S — CID 162363337

About 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole

3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole (PubChem CID 162363337) has the molecular formula C56H44N4S and a molecular weight of 805.06 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole
• PubChem CID: 162363337
• Molecular Formula: C56H44N4S
• Molecular Weight: 805.06 g/mol
• Exact Mass: 804.33
• IUPAC Name: 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole
• SMILES: CCC(Cc1ccccc1-c1ccc2c(c1C)c1ccccc1n2-c1ccccc1)C1=CC=C(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)CC1
• InChI: InChI=1S/C56H44N4S/c1-3-37(34-41-18-10-11-21-45(41)44-32-33-50-53(36(44)2)48-23-12-14-24-49(48)60(50)43-19-8-5-9-20-43)38-26-28-40(29-27-38)55-57-54(39-16-6-4-7-17-39)58-56(59-55)42-30-31-47-46-22-13-15-25-51(46)61-52(47)35-42/h4-26,28,30-33,35,37H,3,27,29,34H2,1-2H3
• InChIKey: FNBHXHUZXMYYAL-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.06
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole?

The IUPAC name of 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole (CID 162363337) is 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole.

What is the SMILES notation for 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole?

The canonical SMILES for 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole is CCC(Cc1ccccc1-c1ccc2c(c1C)c1ccccc1n2-c1ccccc1)C1=CC=C(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)CC1.

What is the InChIKey of 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole?

The InChIKey is FNBHXHUZXMYYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4S/c1-3-37(34-41-18-10-11-21-45(41)44-32-33-50-53(36(44)2)48-23-12-14-24-49(48)60(50)43-19-8-5-9-20-43)38-26-28-40(29-27-38)55-57-54(39-16-6-4-7-17-39)58-56(59-55)42-30-31-47-46-22-13-15-25-51(46)61-52(47)35-42/h4-26,28,30-33,35,37H,3,27,29,34H2,1-2H3.

What are the key properties of 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole?

3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole has a molecular weight of 805.06 g/mol, XLogP of 15.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole is sourced from PubChem (CID 162363337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).