2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C60H34N8 — CID 121460989

IUPAC2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc12
InChIInChI=1S/C60H34N8/c1-5-35-9-13-39-17-21-49(65-57(39)53(35)61-25-1)45-29-43(30-46(33-45)50-22-18-40-14-10-36-6-2-26-62-54(36)58(40)66-50)44-31-47(51-23-19-41-15-11-37-7-3-27-63-55(37)59(41)67-51)34-48(32-44)52-24-20-42-16-12-38-8-4-28-64-56(38)60(42)68-52/h1-34H
InChIKeyWHNANXCIVQQTFG-UHFFFAOYSA-N
MW866.99 g/mol
LogP14.41
Rot. Bonds5

About 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 121460989) has the molecular formula C60H34N8 and a molecular weight of 866.99 g/mol. Its IUPAC name is 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID121460989
Molecular FormulaC60H34N8
Molecular Weight866.99 g/mol
Exact Mass866.29
IUPAC Name2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc12
InChIInChI=1S/C60H34N8/c1-5-35-9-13-39-17-21-49(65-57(39)53(35)61-25-1)45-29-43(30-46(33-45)50-22-18-40-14-10-36-6-2-26-62-54(36)58(40)66-50)44-31-47(51-23-19-41-15-11-37-7-3-27-63-55(37)59(41)67-51)34-48(32-44)52-24-20-42-16-12-38-8-4-28-64-56(38)60(42)68-52/h1-34H
InChIKeyWHNANXCIVQQTFG-UHFFFAOYSA-N
XLogP14.41
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.99
LogP ≤ 514.41
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 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 121460989) is 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)cc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc12.
What is the InChIKey of 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is WHNANXCIVQQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N8/c1-5-35-9-13-39-17-21-49(65-57(39)53(35)61-25-1)45-29-43(30-46(33-45)50-22-18-40-14-10-36-6-2-26-62-54(36)58(40)66-50)44-31-47(51-23-19-41-15-11-37-7-3-27-63-55(37)59(41)67-51)34-48(32-44)52-24-20-42-16-12-38-8-4-28-64-56(38)60(42)68-52/h1-34H.
What are the key properties of 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 866.99 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(1,10-phenanthrolin-2-yl)phenyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121460989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).