5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

C48H26N10 — CID 121287425

IUPAC5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4ccc5cc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)c6ccccc6c5c4c3)n1)c1cccnc12
InChIInChI=1S/C48H26N10/c1-2-10-33-32(9-1)37(46-55-26-56-48(58-46)39-23-30-8-4-18-50-42(30)44-35(39)12-6-20-52-44)21-28-15-13-27-14-16-31(24-36(27)40(28)33)45-53-25-54-47(57-45)38-22-29-7-3-17-49-41(29)43-34(38)11-5-19-51-43/h1-26H
InChIKeyYUARNPAAMWGEHW-UHFFFAOYSA-N
MW742.81 g/mol
LogP10.38
Rot. Bonds4

About 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 121287425) has the molecular formula C48H26N10 and a molecular weight of 742.81 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
PubChem CID121287425
Molecular FormulaC48H26N10
Molecular Weight742.81 g/mol
Exact Mass742.23
IUPAC Name5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4ccc5cc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)c6ccccc6c5c4c3)n1)c1cccnc12
InChIInChI=1S/C48H26N10/c1-2-10-33-32(9-1)37(46-55-26-56-48(58-46)39-23-30-8-4-18-50-42(30)44-35(39)12-6-20-52-44)21-28-15-13-27-14-16-31(24-36(27)40(28)33)45-53-25-54-47(57-45)38-22-29-7-3-17-49-41(29)43-34(38)11-5-19-51-43/h1-26H
InChIKeyYUARNPAAMWGEHW-UHFFFAOYSA-N
XLogP10.38
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 121287425) is 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1ncnc(-c3ccc4ccc5cc(-c6ncnc(-c7cc8cccnc8c8ncccc78)n6)c6ccccc6c5c4c3)n1)c1cccnc12.
What is the InChIKey of 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The InChIKey is YUARNPAAMWGEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N10/c1-2-10-33-32(9-1)37(46-55-26-56-48(58-46)39-23-30-8-4-18-50-42(30)44-35(39)12-6-20-52-44)21-28-15-13-27-14-16-31(24-36(27)40(28)33)45-53-25-54-47(57-45)38-22-29-7-3-17-49-41(29)43-34(38)11-5-19-51-43/h1-26H.
What are the key properties of 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline has a molecular weight of 742.81 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]benzo[c]phenanthren-8-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 121287425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).