[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane

C63H41N5OS — CID 170245261

About [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane

[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane (PubChem CID 170245261) has the molecular formula C63H41N5OS and a molecular weight of 916.12 g/mol. Its IUPAC name is [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
• PubChem CID: 170245261
• Molecular Formula: C63H41N5OS
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.30
• IUPAC Name: [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
• SMILES: c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc2)cc1
• InChI: InChI=1S/C63H41N5OS/c1-4-19-44(20-5-1)70(45-21-6-2-7-22-45,46-23-8-3-9-24-46)47-38-35-42(36-39-47)61-64-62(52-29-18-34-59-60(52)51-28-13-17-33-58(51)69-59)66-63(65-61)68-56-32-16-12-27-50(56)53-41-43(37-40-57(53)68)67-54-30-14-10-25-48(54)49-26-11-15-31-55(49)67/h1-41H
• InChIKey: NDRADVDKOVDWBU-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The IUPAC name of [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane (CID 170245261) is [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane.

What is the SMILES notation for [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The canonical SMILES for [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc2)cc1.

What is the InChIKey of [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

The InChIKey is NDRADVDKOVDWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5OS/c1-4-19-44(20-5-1)70(45-21-6-2-7-22-45,46-23-8-3-9-24-46)47-38-35-42(36-39-47)61-64-62(52-29-18-34-59-60(52)51-28-13-17-33-58(51)69-59)66-63(65-61)68-56-32-16-12-27-50(56)53-41-43(37-40-57(53)68)67-54-30-14-10-25-48(54)49-26-11-15-31-55(49)67/h1-41H.

What are the key properties of [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane?

[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane has a molecular weight of 916.12 g/mol, XLogP of 16.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 170245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).