6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine

C48H32N4O — CID 146670543

IUPAC6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)OC(c5ccccc5)N7)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H32N4O/c1-4-13-32(14-5-1)41-30-42(51-47(50-41)34-15-6-2-7-16-34)33-25-23-31(24-26-33)36-19-12-20-37(29-36)45-39-27-28-43-46(44(39)38-21-10-11-22-40(38)49-45)52-48(53-43)35-17-8-3-9-18-35/h1-30,48,52H
InChIKeyOAFMIEJHPCTGDP-UHFFFAOYSA-N
MW680.81 g/mol
LogP12.02
Rot. Bonds6

About 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine

6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine (PubChem CID 146670543) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine.

Molecular Properties

Compound Name6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
PubChem CID146670543
Molecular FormulaC48H32N4O
Molecular Weight680.81 g/mol
Exact Mass680.26
IUPAC Name6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)OC(c5ccccc5)N7)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H32N4O/c1-4-13-32(14-5-1)41-30-42(51-47(50-41)34-15-6-2-7-16-34)33-25-23-31(24-26-33)36-19-12-20-37(29-36)45-39-27-28-43-46(44(39)38-21-10-11-22-40(38)49-45)52-48(53-43)35-17-8-3-9-18-35/h1-30,48,52H
InChIKeyOAFMIEJHPCTGDP-UHFFFAOYSA-N
XLogP12.02
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.02
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

6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
14-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124581
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
22-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158897043
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123822
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
6-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665289

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine?
The IUPAC name of 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine (CID 146670543) is 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine.
What is the SMILES notation for 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine?
The canonical SMILES for 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)OC(c5ccccc5)N7)c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine?
The InChIKey is OAFMIEJHPCTGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O/c1-4-13-32(14-5-1)41-30-42(51-47(50-41)34-15-6-2-7-16-34)33-25-23-31(24-26-33)36-19-12-20-37(29-36)45-39-27-28-43-46(44(39)38-21-10-11-22-40(38)49-45)52-48(53-43)35-17-8-3-9-18-35/h1-30,48,52H.
What are the key properties of 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine?
6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine has a molecular weight of 680.81 g/mol, XLogP of 12.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine is sourced from PubChem (CID 146670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).