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

C64H36N8 — CID 137458525

IUPAC2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1cc(-c3ncnc(-c4ccc5ccc6cc(-c7ccc8c(ccc9cc(-c%10cc(-c%11ccc%12ccc%13cccnc%13c%12n%11)c%11cnccc%11c%10)ccc98)c7)cnc6c5n4)n3)ccc12
InChIInChI=1S/C64H36N8/c1-2-6-51-37(4-1)7-11-45-30-48(17-22-52(45)51)63-68-36-69-64(72-63)58-24-19-40-10-14-47-32-50(34-67-60(47)62(40)71-58)42-16-21-54-44(29-42)13-12-43-28-41(15-20-53(43)54)49-31-46-25-27-65-35-56(46)55(33-49)57-23-18-39-9-8-38-5-3-26-66-59(38)61(39)70-57/h1-36H
InChIKeyPBFXIMZIQABAQN-UHFFFAOYSA-N
MW917.05 g/mol
LogP15.56
Rot. Bonds5

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

2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline (PubChem CID 137458525) has the molecular formula C64H36N8 and a molecular weight of 917.05 g/mol. Its IUPAC name is 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline
PubChem CID137458525
Molecular FormulaC64H36N8
Molecular Weight917.05 g/mol
Exact Mass916.31
IUPAC Name2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline
SMILESc1ccc2c(c1)ccc1cc(-c3ncnc(-c4ccc5ccc6cc(-c7ccc8c(ccc9cc(-c%10cc(-c%11ccc%12ccc%13cccnc%13c%12n%11)c%11cnccc%11c%10)ccc98)c7)cnc6c5n4)n3)ccc12
InChIInChI=1S/C64H36N8/c1-2-6-51-37(4-1)7-11-45-30-48(17-22-52(45)51)63-68-36-69-64(72-63)58-24-19-40-10-14-47-32-50(34-67-60(47)62(40)71-58)42-16-21-54-44(29-42)13-12-43-28-41(15-20-53(43)54)49-31-46-25-27-65-35-56(46)55(33-49)57-23-18-39-9-8-38-5-3-26-66-59(38)61(39)70-57/h1-36H
InChIKeyPBFXIMZIQABAQN-UHFFFAOYSA-N
XLogP15.56
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.05
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline (CID 137458525) is 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline is c1ccc2c(c1)ccc1cc(-c3ncnc(-c4ccc5ccc6cc(-c7ccc8c(ccc9cc(-c%10cc(-c%11ccc%12ccc%13cccnc%13c%12n%11)c%11cnccc%11c%10)ccc98)c7)cnc6c5n4)n3)ccc12.
What is the InChIKey of 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline?
The InChIKey is PBFXIMZIQABAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N8/c1-2-6-51-37(4-1)7-11-45-30-48(17-22-52(45)51)63-68-36-69-64(72-63)58-24-19-40-10-14-47-32-50(34-67-60(47)62(40)71-58)42-16-21-54-44(29-42)13-12-43-28-41(15-20-53(43)54)49-31-46-25-27-65-35-56(46)55(33-49)57-23-18-39-9-8-38-5-3-26-66-59(38)61(39)70-57/h1-36H.
What are the key properties of 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline?
2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline has a molecular weight of 917.05 g/mol, XLogP of 15.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenanthren-2-yl-1,3,5-triazin-2-yl)-8-[7-[8-(1,10-phenanthrolin-2-yl)isoquinolin-6-yl]phenanthren-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 137458525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).