2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C60H38N6 — CID 58526361

IUPAC2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8)cc7c6c5c4)cc3)n2)cc1
InChIInChI=1S/C60H38N6/c1-5-13-44(14-6-1)55-61-56(45-15-7-2-8-16-45)64-59(63-55)48-31-21-39(22-32-48)50-35-27-41-25-29-43-30-26-42-28-36-51(38-53(42)54(43)52(41)37-50)40-23-33-49(34-24-40)60-65-57(46-17-9-3-10-18-46)62-58(66-60)47-19-11-4-12-20-47/h1-38H
InChIKeyWDTPPIRIKDJBCP-UHFFFAOYSA-N
MW843.01 g/mol
LogP14.85
Rot. Bonds8

About 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58526361) has the molecular formula C60H38N6 and a molecular weight of 843.01 g/mol. Its IUPAC name is 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID58526361
Molecular FormulaC60H38N6
Molecular Weight843.01 g/mol
Exact Mass842.32
IUPAC Name2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8)cc7c6c5c4)cc3)n2)cc1
InChIInChI=1S/C60H38N6/c1-5-13-44(14-6-1)55-61-56(45-15-7-2-8-16-45)64-59(63-55)48-31-21-39(22-32-48)50-35-27-41-25-29-43-30-26-42-28-36-51(38-53(42)54(43)52(41)37-50)40-23-33-49(34-24-40)60-65-57(46-17-9-3-10-18-46)62-58(66-60)47-19-11-4-12-20-47/h1-38H
InChIKeyWDTPPIRIKDJBCP-UHFFFAOYSA-N
XLogP14.85
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 58526361) is 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8)cc7c6c5c4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is WDTPPIRIKDJBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N6/c1-5-13-44(14-6-1)55-61-56(45-15-7-2-8-16-45)64-59(63-55)48-31-21-39(22-32-48)50-35-27-41-25-29-43-30-26-42-28-36-51(38-53(42)54(43)52(41)37-50)40-23-33-49(34-24-40)60-65-57(46-17-9-3-10-18-46)62-58(66-60)47-19-11-4-12-20-47/h1-38H.
What are the key properties of 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 843.01 g/mol, XLogP of 14.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]phenanthren-11-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58526361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).