2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol

C54H36N6O — CID 137255016

IUPAC2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9O)nc8c7n6)n5)cc4)c3c21
InChIInChI=1S/C54H36N6O/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61/h3-31,61H,1-2H3
InChIKeyWBRPFRQSODTXDN-UHFFFAOYSA-N
MW784.92 g/mol
LogP12.74
Rot. Bonds5

About 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol

2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol (PubChem CID 137255016) has the molecular formula C54H36N6O and a molecular weight of 784.92 g/mol. Its IUPAC name is 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol.

Molecular Properties

Compound Name2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
PubChem CID137255016
Molecular FormulaC54H36N6O
Molecular Weight784.92 g/mol
Exact Mass784.30
IUPAC Name2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9O)nc8c7n6)n5)cc4)c3c21
InChIInChI=1S/C54H36N6O/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61/h3-31,61H,1-2H3
InChIKeyWBRPFRQSODTXDN-UHFFFAOYSA-N
XLogP12.74
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The IUPAC name of 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol (CID 137255016) is 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol.
What is the SMILES notation for 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The canonical SMILES for 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9O)nc8c7n6)n5)cc4)c3c21.
What is the InChIKey of 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The InChIKey is WBRPFRQSODTXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6O/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61/h3-31,61H,1-2H3.
What are the key properties of 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol has a molecular weight of 784.92 g/mol, XLogP of 12.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol is sourced from PubChem (CID 137255016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).