5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

C48H26N10 — CID 118488710

IUPAC5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(c3)c3ccccc3c3ccc(-c5ncnc(-c6cc7cccnc7c7ncccc67)n5)cc34)n1)c1cccnc12
InChIInChI=1S/C48H26N10/c1-2-10-32-31(9-1)33-15-13-29(45-53-25-55-47(57-45)39-21-27-7-3-17-49-41(27)43-35(39)11-5-19-51-43)24-38(33)34-16-14-30(23-37(32)34)46-54-26-56-48(58-46)40-22-28-8-4-18-50-42(28)44-36(40)12-6-20-52-44/h1-26H
InChIKeyQXORBDZTQLCDSR-UHFFFAOYSA-N
MW742.81 g/mol
LogP10.38
Rot. Bonds4

About 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 118488710) has the molecular formula C48H26N10 and a molecular weight of 742.81 g/mol. Its IUPAC name is 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
PubChem CID118488710
Molecular FormulaC48H26N10
Molecular Weight742.81 g/mol
Exact Mass742.23
IUPAC Name5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(c3)c3ccccc3c3ccc(-c5ncnc(-c6cc7cccnc7c7ncccc67)n5)cc34)n1)c1cccnc12
InChIInChI=1S/C48H26N10/c1-2-10-32-31(9-1)33-15-13-29(45-53-25-55-47(57-45)39-21-27-7-3-17-49-41(27)43-35(39)11-5-19-51-43)24-38(33)34-16-14-30(23-37(32)34)46-54-26-56-48(58-46)40-22-28-8-4-18-50-42(28)44-36(40)12-6-20-52-44/h1-26H
InChIKeyQXORBDZTQLCDSR-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-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 118488710) is 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1cnc2c(c1)cc(-c1ncnc(-c3ccc4c(c3)c3ccccc3c3ccc(-c5ncnc(-c6cc7cccnc7c7ncccc67)n5)cc34)n1)c1cccnc12.
What is the InChIKey of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
The InChIKey is QXORBDZTQLCDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N10/c1-2-10-32-31(9-1)33-15-13-29(45-53-25-55-47(57-45)39-21-27-7-3-17-49-41(27)43-35(39)11-5-19-51-43)24-38(33)34-16-14-30(23-37(32)34)46-54-26-56-48(58-46)40-22-28-8-4-18-50-42(28)44-36(40)12-6-20-52-44/h1-26H.
What are the key properties of 5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?
5-[4-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-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-[6-[4-(1,10-phenanthrolin-5-yl)-1,3,5-triazin-2-yl]triphenylen-2-yl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118488710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).