5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline

C29H16Br2F6N2 — CID 145072701

IUPAC5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline
SMILESCc1ccc(-c2nc3c(cc2Br)c2c(c4cc(Br)c(-c5ccc(C)cc5)nc43)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C29H16Br2F6N2/c1-13-3-7-15(8-4-13)23-19(30)11-17-21-22(28(34,35)29(36,37)27(21,32)33)18-12-20(31)24(39-26(18)25(17)38-23)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyASOIUMNJKLBRGP-UHFFFAOYSA-N
MW666.26 g/mol
LogP10.09
Rot. Bonds2

About 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline

5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline (PubChem CID 145072701) has the molecular formula C29H16Br2F6N2 and a molecular weight of 666.26 g/mol. Its IUPAC name is 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline.

Molecular Properties

Compound Name5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline
PubChem CID145072701
Molecular FormulaC29H16Br2F6N2
Molecular Weight666.26 g/mol
Exact Mass663.96
IUPAC Name5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline
SMILESCc1ccc(-c2nc3c(cc2Br)c2c(c4cc(Br)c(-c5ccc(C)cc5)nc43)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C29H16Br2F6N2/c1-13-3-7-15(8-4-13)23-19(30)11-17-21-22(28(34,35)29(36,37)27(21,32)33)18-12-20(31)24(39-26(18)25(17)38-23)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyASOIUMNJKLBRGP-UHFFFAOYSA-N
XLogP10.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.26
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline?
The IUPAC name of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline (CID 145072701) is 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline.
What is the SMILES notation for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline?
The canonical SMILES for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline is Cc1ccc(-c2nc3c(cc2Br)c2c(c4cc(Br)c(-c5ccc(C)cc5)nc43)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline?
The InChIKey is ASOIUMNJKLBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2F6N2/c1-13-3-7-15(8-4-13)23-19(30)11-17-21-22(28(34,35)29(36,37)27(21,32)33)18-12-20(31)24(39-26(18)25(17)38-23)16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline?
5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline has a molecular weight of 666.26 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-6,9-bis(4-methylphenyl)cyclopenta[f][1,10]phenanthroline is sourced from PubChem (CID 145072701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).