5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one

C49H36N4O — CID 126543775

IUPAC5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one
SMILESCC1(C)c2ccccc2-c2c(C3=NC(c4ccc(-n5c(=O)c6ccccc6c6ccccc65)cc4)N=C(c4cccc(-c5ccccc5)c4)N3)cccc21
InChIInChI=1S/C49H36N4O/c1-49(2)41-23-10-8-21-39(41)44-40(22-13-24-42(44)49)47-51-45(50-46(52-47)34-17-12-16-33(30-34)31-14-4-3-5-15-31)32-26-28-35(29-27-32)53-43-25-11-9-19-37(43)36-18-6-7-20-38(36)48(53)54/h3-30,45H,1-2H3,(H,50,51,52)
InChIKeySECDSWOBCTZCTR-UHFFFAOYSA-N
MW696.85 g/mol
LogP10.61
Rot. Bonds5

About 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one

5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one (PubChem CID 126543775) has the molecular formula C49H36N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one.

Molecular Properties

Compound Name5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one
PubChem CID126543775
Molecular FormulaC49H36N4O
Molecular Weight696.85 g/mol
Exact Mass696.29
IUPAC Name5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one
SMILESCC1(C)c2ccccc2-c2c(C3=NC(c4ccc(-n5c(=O)c6ccccc6c6ccccc65)cc4)N=C(c4cccc(-c5ccccc5)c4)N3)cccc21
InChIInChI=1S/C49H36N4O/c1-49(2)41-23-10-8-21-39(41)44-40(22-13-24-42(44)49)47-51-45(50-46(52-47)34-17-12-16-33(30-34)31-14-4-3-5-15-31)32-26-28-35(29-27-32)53-43-25-11-9-19-37(43)36-18-6-7-20-38(36)48(53)54/h3-30,45H,1-2H3,(H,50,51,52)
InChIKeySECDSWOBCTZCTR-UHFFFAOYSA-N
XLogP10.61
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-carbazol-9-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]phenanthridin-6-one
CID 126543784
2-[10-(9,9-dimethylfluoren-4-yl)-9-phenylanthracen-2-yl]-5-phenylphenanthridin-6-one
CID 134576392
5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166961031
20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 134580551
11-[4-(9,9-dimethylfluoren-4-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 118487938
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
N-(4-carbazol-9-ylphenyl)-9,9-dimethyl-5-phenyl-N-(3-phenylphenyl)fluoren-3-amine
CID 169039615
2-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 121343863
8,8-dimethyl-13-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-5H-indeno[2,1-c]acridine
CID 162363053
3-[9,9-dimethyl-2-(9-phenylcarbazol-3-yl)fluoren-4-yl]-9-(4-phenylphenyl)carbazole
CID 157365486
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one?
The IUPAC name of 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one (CID 126543775) is 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one.
What is the SMILES notation for 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one?
The canonical SMILES for 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one is CC1(C)c2ccccc2-c2c(C3=NC(c4ccc(-n5c(=O)c6ccccc6c6ccccc65)cc4)N=C(c4cccc(-c5ccccc5)c4)N3)cccc21.
What is the InChIKey of 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one?
The InChIKey is SECDSWOBCTZCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O/c1-49(2)41-23-10-8-21-39(41)44-40(22-13-24-42(44)49)47-51-45(50-46(52-47)34-17-12-16-33(30-34)31-14-4-3-5-15-31)32-26-28-35(29-27-32)53-43-25-11-9-19-37(43)36-18-6-7-20-38(36)48(53)54/h3-30,45H,1-2H3,(H,50,51,52).
What are the key properties of 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one?
5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one has a molecular weight of 696.85 g/mol, XLogP of 10.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenanthridin-6-one is sourced from PubChem (CID 126543775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).