8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline

C72H40N8 — CID 126547963

IUPAC8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c6ccc(-c7cnc8c(ccc9ccc(-c%10ncnc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)n%10)nc98)c7)cc6c6ccccc6c5c4)cc4ccncc34)nc12
InChIInChI=1S/C72H40N8/c1-2-11-53-51(9-1)52-10-3-4-12-54(52)62-36-48(21-26-57(53)62)71-76-40-77-72(80-71)66-28-23-43-17-18-47-33-50(38-75-68(47)70(43)79-66)45-20-25-59-58-24-19-44(34-60(58)55-13-5-6-14-56(55)61(59)35-45)49-32-46-29-31-73-39-64(46)63(37-49)65-27-22-42-16-15-41-8-7-30-74-67(41)69(42)78-65/h1-40H
InChIKeyJWEMZFOMFPBRMM-UHFFFAOYSA-N
MW1017.17 g/mol
LogP17.87
Rot. Bonds5

About 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline

8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline (PubChem CID 126547963) has the molecular formula C72H40N8 and a molecular weight of 1017.17 g/mol. Its IUPAC name is 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline
PubChem CID126547963
Molecular FormulaC72H40N8
Molecular Weight1017.17 g/mol
Exact Mass1016.34
IUPAC Name8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c6ccc(-c7cnc8c(ccc9ccc(-c%10ncnc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)n%10)nc98)c7)cc6c6ccccc6c5c4)cc4ccncc34)nc12
InChIInChI=1S/C72H40N8/c1-2-11-53-51(9-1)52-10-3-4-12-54(52)62-36-48(21-26-57(53)62)71-76-40-77-72(80-71)66-28-23-43-17-18-47-33-50(38-75-68(47)70(43)79-66)45-20-25-59-58-24-19-44(34-60(58)55-13-5-6-14-56(55)61(59)35-45)49-32-46-29-31-73-39-64(46)63(37-49)65-27-22-42-16-15-41-8-7-30-74-67(41)69(42)78-65/h1-40H
InChIKeyJWEMZFOMFPBRMM-UHFFFAOYSA-N
XLogP17.87
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.17
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline?
The IUPAC name of 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline (CID 126547963) is 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline?
The canonical SMILES for 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c6ccc(-c7cnc8c(ccc9ccc(-c%10ncnc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)n%10)nc98)c7)cc6c6ccccc6c5c4)cc4ccncc34)nc12.
What is the InChIKey of 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline?
The InChIKey is JWEMZFOMFPBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N8/c1-2-11-53-51(9-1)52-10-3-4-12-54(52)62-36-48(21-26-57(53)62)71-76-40-77-72(80-71)66-28-23-43-17-18-47-33-50(38-75-68(47)70(43)79-66)45-20-25-59-58-24-19-44(34-60(58)55-13-5-6-14-56(55)61(59)35-45)49-32-46-29-31-73-39-64(46)63(37-49)65-27-22-42-16-15-41-8-7-30-74-67(41)69(42)78-65/h1-40H.
What are the key properties of 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline?
8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline has a molecular weight of 1017.17 g/mol, XLogP of 17.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]triphenylen-2-yl]-2-(4-triphenylen-2-yl-1,3,5-triazin-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 126547963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).