(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole

C51H35N5 — CID 170023088

About (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole

(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole (PubChem CID 170023088) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
• PubChem CID: 170023088
• Molecular Formula: C51H35N5
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.29
• IUPAC Name: (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
• SMILES: C1=CC2[C@H](C=C1)c1ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C51H35N5/c1-4-16-34(17-5-1)37-22-14-24-39(32-37)50-52-49(36-20-8-3-9-21-36)53-51(54-50)56-46-29-13-11-27-42(46)44-31-30-43-41-26-10-12-28-45(41)55(47(43)48(44)56)40-25-15-23-38(33-40)35-18-6-2-7-19-35/h1-33,41,45H/t41-,45?/m1/s1
• InChIKey: XOUDCAVVNCRFJR-UOWLFLJMSA-N
• XLogP: 12.37
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole?

The IUPAC name of (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole (CID 170023088) is (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole.

What is the SMILES notation for (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole?

The canonical SMILES for (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole is C1=CC2[C@H](C=C1)c1ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole?

The InChIKey is XOUDCAVVNCRFJR-UOWLFLJMSA-N. The full InChI is InChI=1S/C51H35N5/c1-4-16-34(17-5-1)37-22-14-24-39(32-37)50-52-49(36-20-8-3-9-21-36)53-51(54-50)56-46-29-13-11-27-42(46)44-31-30-43-41-26-10-12-28-45(41)55(47(43)48(44)56)40-25-15-23-38(33-40)35-18-6-2-7-19-35/h1-33,41,45H/t41-,45?/m1/s1.

What are the key properties of (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole?

(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole has a molecular weight of 717.88 g/mol, XLogP of 12.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole is sourced from PubChem (CID 170023088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).