2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile

C67H64N4 — CID 174078199

About 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile

2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile (PubChem CID 174078199) has the molecular formula C67H64N4 and a molecular weight of 925.28 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile
• PubChem CID: 174078199
• Molecular Formula: C67H64N4
• Molecular Weight: 925.28 g/mol
• Exact Mass: 924.51
• IUPAC Name: 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile
• SMILES: CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccc7c(c6)cc(C#N)c6ccccc67)cc5)nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)c6ccccc56)n4)c4ccccc34)(C1)C2
• InChI: InChI=1S/C67H64N4/c1-5-44-31-46-30-43(4)36-67(37-44,39-46)62-27-25-60(56-15-9-11-17-58(56)62)65-70-63(48-20-18-47(19-21-48)49-22-23-53-50(32-49)33-51(40-68)52-12-6-7-13-54(52)53)69-64(71-65)59-24-26-61(57-16-10-8-14-55(57)59)66-34-41(2)28-45(38-66)29-42(3)35-66/h6-27,32-33,41-46H,5,28-31,34-39H2,1-4H3/t41-,42+,43-,44+,45?,46-,66?,67?/m0/s1
• InChIKey: QOQOXECSZIVLDX-BDOOGXIJSA-N
• XLogP: 17.62
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.28
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile?

The IUPAC name of 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile (CID 174078199) is 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile.

What is the SMILES notation for 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile?

The canonical SMILES for 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccc7c(c6)cc(C#N)c6ccccc67)cc5)nc(-c5ccc(C67CC(C[C@@H](C)C6)C[C@H](C)C7)c6ccccc56)n4)c4ccccc34)(C1)C2.

What is the InChIKey of 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile?

The InChIKey is QOQOXECSZIVLDX-BDOOGXIJSA-N. The full InChI is InChI=1S/C67H64N4/c1-5-44-31-46-30-43(4)36-67(37-44,39-46)62-27-25-60(56-15-9-11-17-58(56)62)65-70-63(48-20-18-47(19-21-48)49-22-23-53-50(32-49)33-51(40-68)52-12-6-7-13-54(52)53)69-64(71-65)59-24-26-61(57-16-10-8-14-55(57)59)66-34-41(2)28-45(38-66)29-42(3)35-66/h6-27,32-33,41-46H,5,28-31,34-39H2,1-4H3/t41-,42+,43-,44+,45?,46-,66?,67?/m0/s1.

What are the key properties of 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile?

2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile has a molecular weight of 925.28 g/mol, XLogP of 17.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-6-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenanthrene-9-carbonitrile is sourced from PubChem (CID 174078199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).