4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline

C60H40N2S2 — CID 70909553

IUPAC4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
SMILESc1ccc(Sc2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(Sc7ccccc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-5-13-41(14-6-1)43-21-25-45(26-22-43)55-39-57(47-29-33-51(34-30-47)63-49-17-9-3-10-18-49)61-59-53(55)37-38-54-56(46-27-23-44(24-28-46)42-15-7-2-8-16-42)40-58(62-60(54)59)48-31-35-52(36-32-48)64-50-19-11-4-12-20-50/h1-40H
InChIKeyKVKMTOQRWAKIJU-UHFFFAOYSA-N
MW853.13 g/mol
LogP17.09
Rot. Bonds10

About 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline

4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline (PubChem CID 70909553) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
PubChem CID70909553
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC Name4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
SMILESc1ccc(Sc2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(Sc7ccccc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C60H40N2S2/c1-5-13-41(14-6-1)43-21-25-45(26-22-43)55-39-57(47-29-33-51(34-30-47)63-49-17-9-3-10-18-49)61-59-53(55)37-38-54-56(46-27-23-44(24-28-46)42-15-7-2-8-16-42)40-58(62-60(54)59)48-31-35-52(36-32-48)64-50-19-11-4-12-20-50/h1-40H
InChIKeyKVKMTOQRWAKIJU-UHFFFAOYSA-N
XLogP17.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline (CID 70909553) is 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline is c1ccc(Sc2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)c4ccc5c(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(Sc7ccccc7)cc6)nc5c4n3)cc2)cc1.
What is the InChIKey of 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline?
The InChIKey is KVKMTOQRWAKIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-5-13-41(14-6-1)43-21-25-45(26-22-43)55-39-57(47-29-33-51(34-30-47)63-49-17-9-3-10-18-49)61-59-53(55)37-38-54-56(46-27-23-44(24-28-46)42-15-7-2-8-16-42)40-58(62-60(54)59)48-31-35-52(36-32-48)64-50-19-11-4-12-20-50/h1-40H.
What are the key properties of 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline?
4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline has a molecular weight of 853.13 g/mol, XLogP of 17.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 70909553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).