1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione

C52H34N2O2 — CID 122491707

IUPAC1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione
SMILESO=c1c2c3ccccc3c3ccccc3c2n(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C52H34N2O2/c55-51-49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)53(43-31-39(35-17-5-1-6-18-35)29-40(32-43)36-19-7-2-8-20-36)52(56)54(51)44-33-41(37-21-9-3-10-22-37)30-42(34-44)38-23-11-4-12-24-38/h1-34H
InChIKeyDDJBOISBZPLHDI-UHFFFAOYSA-N
MW718.86 g/mol
LogP12.12
Rot. Bonds6

About 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione

1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione (PubChem CID 122491707) has the molecular formula C52H34N2O2 and a molecular weight of 718.86 g/mol. Its IUPAC name is 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione
PubChem CID122491707
Molecular FormulaC52H34N2O2
Molecular Weight718.86 g/mol
Exact Mass718.26
IUPAC Name1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione
SMILESO=c1c2c3ccccc3c3ccccc3c2n(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C52H34N2O2/c55-51-49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)53(43-31-39(35-17-5-1-6-18-35)29-40(32-43)36-19-7-2-8-20-36)52(56)54(51)44-33-41(37-21-9-3-10-22-37)30-42(34-44)38-23-11-4-12-24-38/h1-34H
InChIKeyDDJBOISBZPLHDI-UHFFFAOYSA-N
XLogP12.12
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-tris(3,5-diphenylphenyl)pyrimido[5,4-b]carbazole-2,4-dione
CID 122491463
1,3-diphenylphenanthro[9,10-d]imidazol-2-one
CID 12809593
17-(3,5-diphenylphenyl)-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398475
12-(3,5-diphenylphenyl)-5-methylindolo[3,2-c]carbazole
CID 149056989
15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 146180861
9-(3,5-diphenylphenyl)carbazole
CID 86068368
9-[3-carbazol-9-yl-5-(3-carbazol-9-yl-5-phenylphenyl)phenyl]carbazole
CID 58769488
deuterium monohydride;15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 158903213
18-(3,5-diphenylphenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
CID 118183831
12-(3,5-diphenylphenyl)-5-phenylindolo[3,2-c]carbazole;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(3,5-diphenylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 167636301
15-(3,5-diphenylphenyl)-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166017
9-[3-carbazol-9-yl-5-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 176740225

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione (CID 122491707) is 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione is O=c1c2c3ccccc3c3ccccc3c2n(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c(=O)n1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione?
The InChIKey is DDJBOISBZPLHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2/c55-51-49-47-27-15-13-25-45(47)46-26-14-16-28-48(46)50(49)53(43-31-39(35-17-5-1-6-18-35)29-40(32-43)36-19-7-2-8-20-36)52(56)54(51)44-33-41(37-21-9-3-10-22-37)30-42(34-44)38-23-11-4-12-24-38/h1-34H.
What are the key properties of 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione?
1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione has a molecular weight of 718.86 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-diphenylphenyl)phenanthro[9,10-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122491707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).