6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile

C54H60N4 — CID 174079026

About 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile

6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile (PubChem CID 174079026) has the molecular formula C54H60N4 and a molecular weight of 765.10 g/mol. Its IUPAC name is 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile
• PubChem CID: 174079026
• Molecular Formula: C54H60N4
• Molecular Weight: 765.10 g/mol
• Exact Mass: 764.48
• IUPAC Name: 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile
• SMILES: CCC1(c2ccc(-c3nc(-c4ccc(-c5ccc6cc(C#N)ccc6c5)cc4)nc(-c4ccc(C5(CC)CC(C)CC[C@H](C)C5)cc4)n3)cc2)CC(C)CC[C@H](C)C1
• InChI: InChI=1S/C54H60N4/c1-7-53(31-36(3)9-10-37(4)32-53)48-25-21-43(22-26-48)51-56-50(42-17-15-41(16-18-42)46-20-19-45-29-40(35-55)13-14-47(45)30-46)57-52(58-51)44-23-27-49(28-24-44)54(8-2)33-38(5)11-12-39(6)34-54/h13-30,36-39H,7-12,31-34H2,1-6H3/t36-,37?,38-,39?,53?,54?/m0/s1
• InChIKey: KYQVOGALUHGBME-MAIHCIHNSA-N
• XLogP: 14.55
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.10
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile (CID 174079026) is 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile is CCC1(c2ccc(-c3nc(-c4ccc(-c5ccc6cc(C#N)ccc6c5)cc4)nc(-c4ccc(C5(CC)CC(C)CC[C@H](C)C5)cc4)n3)cc2)CC(C)CC[C@H](C)C1.

What is the InChIKey of 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile?

The InChIKey is KYQVOGALUHGBME-MAIHCIHNSA-N. The full InChI is InChI=1S/C54H60N4/c1-7-53(31-36(3)9-10-37(4)32-53)48-25-21-43(22-26-48)51-56-50(42-17-15-41(16-18-42)46-20-19-45-29-40(35-55)13-14-47(45)30-46)57-52(58-51)44-23-27-49(28-24-44)54(8-2)33-38(5)11-12-39(6)34-54/h13-30,36-39H,7-12,31-34H2,1-6H3/t36-,37?,38-,39?,53?,54?/m0/s1.

What are the key properties of 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile?

6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile has a molecular weight of 765.10 g/mol, XLogP of 14.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 174079026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).