N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline

C44H29F2N7 — CID 137305027

About N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline

N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline (PubChem CID 137305027) has the molecular formula C44H29F2N7 and a molecular weight of 693.76 g/mol. Its IUPAC name is N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline.

Molecular Properties

• Compound Name: N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline
• PubChem CID: 137305027
• Molecular Formula: C44H29F2N7
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.25
• IUPAC Name: N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline
• SMILES: [H]/N=C1\C=C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)C=C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)\C1=N\Nc1ccccc1
• InChI: InChI=1S/C44H29F2N7/c45-37-23-28(12-14-34(37)30-16-20-50-42(26-30)40-10-4-6-18-48-40)32-22-36(44(39(47)25-32)53-52-33-8-2-1-3-9-33)29-13-15-35(38(46)24-29)31-17-21-51-43(27-31)41-11-5-7-19-49-41/h1-27,47,52H/b47-39+,53-44-
• InChIKey: LZSNSWPOROXCCC-CAPHSSOLSA-N
• XLogP: 10.18
• TPSA: 99.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline?

The IUPAC name of N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline (CID 137305027) is N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline.

What is the SMILES notation for N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline?

The canonical SMILES for N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline is [H]/N=C1\C=C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)C=C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)\C1=N\Nc1ccccc1.

What is the InChIKey of N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline?

The InChIKey is LZSNSWPOROXCCC-CAPHSSOLSA-N. The full InChI is InChI=1S/C44H29F2N7/c45-37-23-28(12-14-34(37)30-16-20-50-42(26-30)40-10-4-6-18-48-40)32-22-36(44(39(47)25-32)53-52-33-8-2-1-3-9-33)29-13-15-35(38(46)24-29)31-17-21-51-43(27-31)41-11-5-7-19-49-41/h1-27,47,52H/b47-39+,53-44-.

What are the key properties of N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline?

N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline has a molecular weight of 693.76 g/mol, XLogP of 10.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2,4-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]aniline is sourced from PubChem (CID 137305027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).