9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole

C63H38N4 — CID 139500571

IUPAC9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8cccc9ccc6c7c89)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C63H38N4/c1-3-14-39(15-4-1)44-30-31-53-52-24-11-12-25-57(52)67(58(53)38-44)48-35-46(56-37-45-18-7-8-21-49(45)50-22-9-10-23-51(50)56)34-47(36-48)62-64-61(43-16-5-2-6-17-43)65-63(66-62)55-33-29-42-27-26-40-19-13-20-41-28-32-54(55)60(42)59(40)41/h1-38H
InChIKeyOEXILGJZTKQJIX-UHFFFAOYSA-N
MW851.03 g/mol
LogP16.51
Rot. Bonds6

About 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole

9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole (PubChem CID 139500571) has the molecular formula C63H38N4 and a molecular weight of 851.03 g/mol. Its IUPAC name is 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole.

Molecular Properties

Compound Name9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
PubChem CID139500571
Molecular FormulaC63H38N4
Molecular Weight851.03 g/mol
Exact Mass850.31
IUPAC Name9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8cccc9ccc6c7c89)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C63H38N4/c1-3-14-39(15-4-1)44-30-31-53-52-24-11-12-25-57(52)67(58(53)38-44)48-35-46(56-37-45-18-7-8-21-49(45)50-22-9-10-23-51(50)56)34-47(36-48)62-64-61(43-16-5-2-6-17-43)65-63(66-62)55-33-29-42-27-26-40-19-13-20-41-28-32-54(55)60(42)59(40)41/h1-38H
InChIKeyOEXILGJZTKQJIX-UHFFFAOYSA-N
XLogP16.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139500443
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
9-[3-[4-[4-(3-naphthalen-1-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-(3-phenanthren-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 161094914
9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole
CID 58273517
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 71287146
2-phenyl-9-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170539117
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]-3-(3-phenylphenyl)carbazole
CID 150934071
9-[4-(3-phenylphenyl)phenyl]-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155087328
9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole
CID 170109199
3-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 139342070

Frequently Asked Questions

What is the IUPAC name of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole?
The IUPAC name of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole (CID 139500571) is 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole.
What is the SMILES notation for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole?
The canonical SMILES for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole is c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8cccc9ccc6c7c89)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1.
What is the InChIKey of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole?
The InChIKey is OEXILGJZTKQJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4/c1-3-14-39(15-4-1)44-30-31-53-52-24-11-12-25-57(52)67(58(53)38-44)48-35-46(56-37-45-18-7-8-21-49(45)50-22-9-10-23-51(50)56)34-47(36-48)62-64-61(43-16-5-2-6-17-43)65-63(66-62)55-33-29-42-27-26-40-19-13-20-41-28-32-54(55)60(42)59(40)41/h1-38H.
What are the key properties of 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole?
9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole has a molecular weight of 851.03 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).