1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one

C68H48N2O2 — CID 159092311

IUPAC1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
SMILESCC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C68H48N2O2/c1-44(71)40-53(72)39-38-45-16-2-3-17-54(45)50-41-51(57-20-6-4-18-55(57)46-30-34-48(35-31-46)67-63-26-10-8-22-59(63)61-24-12-14-28-65(61)69-67)43-52(42-50)58-21-7-5-19-56(58)47-32-36-49(37-33-47)68-64-27-11-9-23-60(64)62-25-13-15-29-66(62)70-68/h2-37,40-43,71H,38-39H2,1H3
InChIKeyZYDLJPLVMXAXML-UHFFFAOYSA-N
MW925.14 g/mol
LogP17.72
Rot. Bonds11

About 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one

1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one (PubChem CID 159092311) has the molecular formula C68H48N2O2 and a molecular weight of 925.14 g/mol. Its IUPAC name is 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one.

Molecular Properties

Compound Name1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
PubChem CID159092311
Molecular FormulaC68H48N2O2
Molecular Weight925.14 g/mol
Exact Mass924.37
IUPAC Name1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
SMILESCC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C68H48N2O2/c1-44(71)40-53(72)39-38-45-16-2-3-17-54(45)50-41-51(57-20-6-4-18-55(57)46-30-34-48(35-31-46)67-63-26-10-8-22-59(63)61-24-12-14-28-65(61)69-67)43-52(42-50)58-21-7-5-19-56(58)47-32-36-49(37-33-47)68-64-27-11-9-23-60(64)62-25-13-15-29-66(62)70-68/h2-37,40-43,71H,38-39H2,1H3
InChIKeyZYDLJPLVMXAXML-UHFFFAOYSA-N
XLogP17.72
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 517.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one with MolForge

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Related Compounds

(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one
CID 154588967
(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
CID 154588911
(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588954
6-(4-methylphenyl)phenanthridine
CID 10707098
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-ylphenyl]phenyl]phenanthridine
CID 129201356
3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid
CID 121306782
(4-phenanthridin-6-ylphenyl)methanamine
CID 174909278
2,6-dinaphthalen-1-yl-4-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 70958772
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
6-(3,5-dimethylphenyl)phenanthridine
CID 122398560

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one?
The IUPAC name of 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one (CID 159092311) is 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one.
What is the SMILES notation for 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one?
The canonical SMILES for 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one is CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)cc(-c2ccccc2-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)c1.
What is the InChIKey of 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one?
The InChIKey is ZYDLJPLVMXAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O2/c1-44(71)40-53(72)39-38-45-16-2-3-17-54(45)50-41-51(57-20-6-4-18-55(57)46-30-34-48(35-31-46)67-63-26-10-8-22-59(63)61-24-12-14-28-65(61)69-67)43-52(42-50)58-21-7-5-19-56(58)47-32-36-49(37-33-47)68-64-27-11-9-23-60(64)62-25-13-15-29-66(62)70-68/h2-37,40-43,71H,38-39H2,1H3.
What are the key properties of 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one?
1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one has a molecular weight of 925.14 g/mol, XLogP of 17.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one is sourced from PubChem (CID 159092311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).