2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one

C47H31N3O — CID 155281518

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one
SMILESO=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C47H31N3O/c51-43-39-23-13-14-24-41(39)47(37-19-9-3-10-20-37,38-21-11-4-12-22-38)42-30-29-36(31-40(42)43)32-25-27-35(28-26-32)46-49-44(33-15-5-1-6-16-33)48-45(50-46)34-17-7-2-8-18-34/h1-31H
InChIKeyPAJACRDMNMMMIF-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.47
Rot. Bonds6

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one (PubChem CID 155281518) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one
PubChem CID155281518
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one
SMILESO=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C47H31N3O/c51-43-39-23-13-14-24-41(39)47(37-19-9-3-10-20-37,38-21-11-4-12-22-38)42-30-29-36(31-40(42)43)32-25-27-35(28-26-32)46-49-44(33-15-5-1-6-16-33)48-45(50-46)34-17-7-2-8-18-34/h1-31H
InChIKeyPAJACRDMNMMMIF-UHFFFAOYSA-N
XLogP10.47
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121450656
2-(9,9-diphenylfluoren-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 122416353
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylanthracen-9-one
CID 155281474
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylanthracen-9-one;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylanthracen-9-one;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylanthracen-9-one
CID 158070699
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231
2-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139521317
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
2-(9,9-diphenylfluoren-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162196090
2-[3-[3-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159194371
10,10-bis[3,5-bis[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]anthracen-9-one;10,10-bis[3,5-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]anthracen-9-one
CID 161397608
10,10-bis[3,5-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]anthracen-9-one
CID 88886351
2-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 130375020

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one (CID 155281518) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one is O=C1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one?
The InChIKey is PAJACRDMNMMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c51-43-39-23-13-14-24-41(39)47(37-19-9-3-10-20-37,38-21-11-4-12-22-38)42-30-29-36(31-40(42)43)32-25-27-35(28-26-32)46-49-44(33-15-5-1-6-16-33)48-45(50-46)34-17-7-2-8-18-34/h1-31H.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one has a molecular weight of 653.79 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylanthracen-9-one is sourced from PubChem (CID 155281518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).