5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

C60H36N6 — CID 121460993

IUPAC5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)c3)cc1)c1cccnc12
InChIInChI=1S/C60H36N6/c1-7-43-34-52(49-10-4-28-64-58(49)55(43)61-25-1)40-19-13-37(14-20-40)46-31-47(38-15-21-41(22-16-38)53-35-44-8-2-26-62-56(44)59-50(53)11-5-29-65-59)33-48(32-46)39-17-23-42(24-18-39)54-36-45-9-3-27-63-57(45)60-51(54)12-6-30-66-60/h1-36H
InChIKeyWGJGRSDLHDGQFA-UHFFFAOYSA-N
MW840.99 g/mol
LogP14.98
Rot. Bonds6

About 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 121460993) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
PubChem CID121460993
Molecular FormulaC60H36N6
Molecular Weight840.99 g/mol
Exact Mass840.30
IUPAC Name5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ccc(-c3cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)c3)cc1)c1cccnc12
InChIInChI=1S/C60H36N6/c1-7-43-34-52(49-10-4-28-64-58(49)55(43)61-25-1)40-19-13-37(14-20-40)46-31-47(38-15-21-41(22-16-38)53-35-44-8-2-26-62-56(44)59-50(53)11-5-29-65-59)33-48(32-46)39-17-23-42(24-18-39)54-36-45-9-3-27-63-57(45)60-51(54)12-6-30-66-60/h1-36H
InChIKeyWGJGRSDLHDGQFA-UHFFFAOYSA-N
XLogP14.98
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466098
5-[4-[7-[2-(4-phenylphenyl)quinolin-7-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780633
6-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]benzo[h]quinoline
CID 147418252
5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
CID 139516694
4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137484596
5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline
CID 102266958
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 121460993) is 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1ccc(-c3cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)cc(-c4ccc(-c5cc6cccnc6c6ncccc56)cc4)c3)cc1)c1cccnc12.
What is the InChIKey of 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is WGJGRSDLHDGQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-7-43-34-52(49-10-4-28-64-58(49)55(43)61-25-1)40-19-13-37(14-20-40)46-31-47(38-15-21-41(22-16-38)53-35-44-8-2-26-62-56(44)59-50(53)11-5-29-65-59)33-48(32-46)39-17-23-42(24-18-39)54-36-45-9-3-27-63-57(45)60-51(54)12-6-30-66-60/h1-36H.
What are the key properties of 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 840.99 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121460993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).