9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine

C56H40N4O — CID 146671918

IUPAC9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESC1=CCCC(c2cc(-c3ccc(-c4ccc5c(c4)NC(c4cc6ccccc6c6ccccc46)c4ccc6c(c4-5)NC(c4ccccc4)O6)cc3)nc(-c3ccccc3)n2)=C1
InChIInChI=1S/C56H40N4O/c1-4-14-36(15-5-1)48-34-49(59-55(58-48)38-16-6-2-7-17-38)37-26-24-35(25-27-37)40-28-29-45-50(33-40)57-53(47-32-41-20-10-11-21-42(41)43-22-12-13-23-44(43)47)46-30-31-51-54(52(45)46)60-56(61-51)39-18-8-3-9-19-39/h1-4,6-14,16-34,53,56-57,60H,5,15H2
InChIKeyBYYUQJIEKSVHMR-UHFFFAOYSA-N
MW784.96 g/mol
LogP14.20
Rot. Bonds6

About 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine

9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 146671918) has the molecular formula C56H40N4O and a molecular weight of 784.96 g/mol. Its IUPAC name is 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

Compound Name9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
PubChem CID146671918
Molecular FormulaC56H40N4O
Molecular Weight784.96 g/mol
Exact Mass784.32
IUPAC Name9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESC1=CCCC(c2cc(-c3ccc(-c4ccc5c(c4)NC(c4cc6ccccc6c6ccccc46)c4ccc6c(c4-5)NC(c4ccccc4)O6)cc3)nc(-c3ccccc3)n2)=C1
InChIInChI=1S/C56H40N4O/c1-4-14-36(15-5-1)48-34-49(59-55(58-48)38-16-6-2-7-17-38)37-26-24-35(25-27-37)40-28-29-45-50(33-40)57-53(47-32-41-20-10-11-21-42(41)43-22-12-13-23-44(43)47)46-30-31-51-54(52(45)46)60-56(61-51)39-18-8-3-9-19-39/h1-4,6-14,16-34,53,56-57,60H,5,15H2
InChIKeyBYYUQJIEKSVHMR-UHFFFAOYSA-N
XLogP14.20
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine with MolForge

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Related Compounds

6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
CID 146670543
4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 166975321
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987174
10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
CID 163834073
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
2-[4-(2,6-diphenyl-1,2,5,6-tetrahydropyrimidin-4-yl)phenyl]-6-(4-phenylphenyl)-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
CID 146670996
2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
CID 146332174
2-[2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170126361
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144
2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045792

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The IUPAC name of 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine (CID 146671918) is 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine.
What is the SMILES notation for 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The canonical SMILES for 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine is C1=CCCC(c2cc(-c3ccc(-c4ccc5c(c4)NC(c4cc6ccccc6c6ccccc46)c4ccc6c(c4-5)NC(c4ccccc4)O6)cc3)nc(-c3ccccc3)n2)=C1.
What is the InChIKey of 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
The InChIKey is BYYUQJIEKSVHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4O/c1-4-14-36(15-5-1)48-34-49(59-55(58-48)38-16-6-2-7-17-38)37-26-24-35(25-27-37)40-28-29-45-50(33-40)57-53(47-32-41-20-10-11-21-42(41)43-22-12-13-23-44(43)47)46-30-31-51-54(52(45)46)60-56(61-51)39-18-8-3-9-19-39/h1-4,6-14,16-34,53,56-57,60H,5,15H2.
What are the key properties of 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine?
9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 784.96 g/mol, XLogP of 14.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 146671918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).