7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

C53H40N4 — CID 139314232

About 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 139314232) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 139314232
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4ccc5ccccc5c4-c4ccc(C5NC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc3)cc21
• InChI: InChI=1S/C53H40N4/c1-53(2)47-31-34(33-54)17-28-45(47)46-30-27-42(32-48(46)53)35-18-20-37(21-19-35)44-29-26-36-11-9-10-16-43(36)49(44)38-22-24-41(25-23-38)52-56-50(39-12-5-3-6-13-39)55-51(57-52)40-14-7-4-8-15-40/h3-32,50,52,56H,1-2H3,(H,55,57)
• InChIKey: SXGKBRIKAZSNIU-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?

The IUPAC name of 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 139314232) is 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

What is the SMILES notation for 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4ccc5ccccc5c4-c4ccc(C5NC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc3)cc21.

What is the InChIKey of 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is SXGKBRIKAZSNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c1-53(2)47-31-34(33-54)17-28-45(47)46-30-27-42(32-48(46)53)35-18-20-37(21-19-35)44-29-26-36-11-9-10-16-43(36)49(44)38-22-24-41(25-23-38)52-56-50(39-12-5-3-6-13-39)55-51(57-52)40-14-7-4-8-15-40/h3-32,50,52,56H,1-2H3,(H,55,57).

What are the key properties of 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?

7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 732.93 g/mol, XLogP of 12.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 139314232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).