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

C49H54N4 — CID 174078166

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

5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (PubChem CID 174078166) has the molecular formula C49H54N4 and a molecular weight of 699.00 g/mol. Its IUPAC name is 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 174078166
• Molecular Formula: C49H54N4
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.43
• IUPAC Name: 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
• SMILES: CC[C@H]1C[C@H]2C[C@@H](C)CC(c3ccccc3-c3nc(-c4ccc(C56CC(C[C@@H](C)C5)C[C@H](C)C6)cc4)nc(-c4cccc5c(C#N)cccc45)n3)(C2)C1
• InChI: InChI=1S/C49H54N4/c1-5-34-23-36-22-33(4)26-49(27-34,29-36)44-15-7-6-11-43(44)47-52-45(51-46(53-47)42-14-9-12-40-38(30-50)10-8-13-41(40)42)37-16-18-39(19-17-37)48-24-31(2)20-35(28-48)21-32(3)25-48/h6-19,31-36H,5,20-29H2,1-4H3/t31-,32+,33-,34+,35?,36-,48?,49?/m1/s1
• InChIKey: ZPFRQIBAZFBKQN-BIUHBDLVSA-N
• XLogP: 12.50
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (CID 174078166) is 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is CC[C@H]1C[C@H]2C[C@@H](C)CC(c3ccccc3-c3nc(-c4ccc(C56CC(C[C@@H](C)C5)C[C@H](C)C6)cc4)nc(-c4cccc5c(C#N)cccc45)n3)(C2)C1.

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

The InChIKey is ZPFRQIBAZFBKQN-BIUHBDLVSA-N. The full InChI is InChI=1S/C49H54N4/c1-5-34-23-36-22-33(4)26-49(27-34,29-36)44-15-7-6-11-43(44)47-52-45(51-46(53-47)42-14-9-12-40-38(30-50)10-8-13-41(40)42)37-16-18-39(19-17-37)48-24-31(2)20-35(28-48)21-32(3)25-48/h6-19,31-36H,5,20-29H2,1-4H3/t31-,32+,33-,34+,35?,36-,48?,49?/m1/s1.

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

5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile has a molecular weight of 699.00 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[2-[(3S,5R,7R)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 174078166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).