2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile

C51H31N7 — CID 166036399

About 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile

2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile (PubChem CID 166036399) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile
• PubChem CID: 166036399
• Molecular Formula: C51H31N7
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.26
• IUPAC Name: 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)ccc1N(c1ccccn1)c1ccc2ccc3c(N(c4ccccn4)c4ncc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43
• InChI: InChI=1S/C51H31N7/c1-53-43-31-38(34-12-4-2-5-13-34)22-27-46(43)57(47-16-8-10-28-54-47)44-25-20-36-19-24-42-45(26-21-37-18-23-41(44)49(36)50(37)42)58(48-17-9-11-29-55-48)51-39(32-52)30-40(33-56-51)35-14-6-3-7-15-35/h2-31,33H
• InChIKey: BLVJQQLBQKBOSM-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 73.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile (CID 166036399) is 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2)ccc1N(c1ccccn1)c1ccc2ccc3c(N(c4ccccn4)c4ncc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43.

What is the InChIKey of 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile?

The InChIKey is BLVJQQLBQKBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-53-43-31-38(34-12-4-2-5-13-34)22-27-46(43)57(47-16-8-10-28-54-47)44-25-20-36-19-24-42-45(26-21-37-18-23-41(44)49(36)50(37)42)58(48-17-9-11-29-55-48)51-39(32-52)30-40(33-56-51)35-14-6-3-7-15-35/h2-31,33H.

What are the key properties of 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile?

2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile has a molecular weight of 741.86 g/mol, XLogP of 13.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-isocyano-4-phenyl-N-pyridin-2-ylanilino)pyren-1-yl]-pyridin-2-ylamino]-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 166036399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).