2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine

C43H26F4I2N2 — CID 162551778

About 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine

2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine (PubChem CID 162551778) has the molecular formula C43H26F4I2N2 and a molecular weight of 900.50 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine
• PubChem CID: 162551778
• Molecular Formula: C43H26F4I2N2
• Molecular Weight: 900.50 g/mol
• Exact Mass: 900.01
• IUPAC Name: 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine
• SMILES: Fc1ccc(N(c2ccc(I)cc2)c2cc3c4ccc(C(F)F)cc4c(N(c4ccc(F)cc4)c4ccc(I)cc4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C43H26F4I2N2/c44-27-6-14-31(15-7-27)50(33-18-10-29(48)11-19-33)41-24-39-36-22-5-26(43(46)47)23-40(36)42(25-38(39)35-3-1-2-4-37(35)41)51(32-16-8-28(45)9-17-32)34-20-12-30(49)13-21-34/h1-25,43H
• InChIKey: HHAAVQWAOKLMJP-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.50
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine?

The IUPAC name of 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine (CID 162551778) is 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine.

What is the SMILES notation for 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine?

The canonical SMILES for 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine is Fc1ccc(N(c2ccc(I)cc2)c2cc3c4ccc(C(F)F)cc4c(N(c4ccc(F)cc4)c4ccc(I)cc4)cc3c3ccccc23)cc1.

What is the InChIKey of 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine?

The InChIKey is HHAAVQWAOKLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F4I2N2/c44-27-6-14-31(15-7-27)50(33-18-10-29(48)11-19-33)41-24-39-36-22-5-26(43(46)47)23-40(36)42(25-38(39)35-3-1-2-4-37(35)41)51(32-16-8-28(45)9-17-32)34-20-12-30(49)13-21-34/h1-25,43H.

What are the key properties of 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine?

2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine has a molecular weight of 900.50 g/mol, XLogP of 14.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine is sourced from PubChem (CID 162551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).