6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline

C68H38N8 — CID 129175145

IUPAC6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cnc(-c4ccc5c6ccc(-c7cc8ccc(-c9ncc(-c%10ccc%11c%12ccccc%12c%12ccccc%12c%11c%10)cn9)nc8c8ncccc78)cc6c6ccccc6c5c4)nc3)nc12
InChIInChI=1S/C68H38N8/c1-2-12-49-47(10-1)48-11-3-4-13-50(48)58-31-41(19-24-53(49)58)45-35-73-68(74-36-45)62-28-23-43-33-57(56-16-8-30-70-66(56)65(43)76-62)42-20-25-54-55-26-21-44(34-60(55)52-15-6-5-14-51(52)59(54)32-42)67-71-37-46(38-72-67)61-27-22-40-18-17-39-9-7-29-69-63(39)64(40)75-61/h1-38H
InChIKeyHKQOQYCENZFJGQ-UHFFFAOYSA-N
MW967.11 g/mol
LogP16.71
Rot. Bonds5

About 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline

6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline (PubChem CID 129175145) has the molecular formula C68H38N8 and a molecular weight of 967.11 g/mol. Its IUPAC name is 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
PubChem CID129175145
Molecular FormulaC68H38N8
Molecular Weight967.11 g/mol
Exact Mass966.32
IUPAC Name6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cnc(-c4ccc5c6ccc(-c7cc8ccc(-c9ncc(-c%10ccc%11c%12ccccc%12c%12ccccc%12c%11c%10)cn9)nc8c8ncccc78)cc6c6ccccc6c5c4)nc3)nc12
InChIInChI=1S/C68H38N8/c1-2-12-49-47(10-1)48-11-3-4-13-50(48)58-31-41(19-24-53(49)58)45-35-73-68(74-36-45)62-28-23-43-33-57(56-16-8-30-70-66(56)65(43)76-62)42-20-25-54-55-26-21-44(34-60(55)52-15-6-5-14-51(52)59(54)32-42)67-71-37-46(38-72-67)61-27-22-40-18-17-39-9-7-29-69-63(39)64(40)75-61/h1-38H
InChIKeyHKQOQYCENZFJGQ-UHFFFAOYSA-N
XLogP16.71
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 516.71
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 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline?
The IUPAC name of 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline (CID 129175145) is 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline?
The canonical SMILES for 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3cnc(-c4ccc5c6ccc(-c7cc8ccc(-c9ncc(-c%10ccc%11c%12ccccc%12c%12ccccc%12c%11c%10)cn9)nc8c8ncccc78)cc6c6ccccc6c5c4)nc3)nc12.
What is the InChIKey of 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline?
The InChIKey is HKQOQYCENZFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N8/c1-2-12-49-47(10-1)48-11-3-4-13-50(48)58-31-41(19-24-53(49)58)45-35-73-68(74-36-45)62-28-23-43-33-57(56-16-8-30-70-66(56)65(43)76-62)42-20-25-54-55-26-21-44(34-60(55)52-15-6-5-14-51(52)59(54)32-42)67-71-37-46(38-72-67)61-27-22-40-18-17-39-9-7-29-69-63(39)64(40)75-61/h1-38H.
What are the key properties of 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline?
6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline has a molecular weight of 967.11 g/mol, XLogP of 16.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[5-(1,10-phenanthrolin-2-yl)pyrimidin-2-yl]triphenylen-2-yl]-2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 129175145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).