5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine

C52H33N4OP — CID 131994018

IUPAC5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine
SMILESO=P(c1ccc(-c2ccccc2)cc1)(c1ncc(-c2ccc3c4c2C=CC2C=CC=C(C=C3)C42)cn1)c1ncc(-c2ccc3ccc4cccc5ccc2c3c45)cn1
InChIInChI=1S/C52H33N4OP/c57-58(42-22-16-33(17-23-42)32-6-2-1-3-7-32,51-53-28-40(29-54-51)43-24-18-38-14-12-34-8-4-10-36-20-26-45(43)49(38)47(34)36)52-55-30-41(31-56-52)44-25-19-39-15-13-35-9-5-11-37-21-27-46(44)50(39)48(35)37/h1-31,36,47H
InChIKeyWQIVRXUNOXPEFT-UHFFFAOYSA-N
MW760.84 g/mol
LogP11.05
Rot. Bonds6

About 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine

5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine (PubChem CID 131994018) has the molecular formula C52H33N4OP and a molecular weight of 760.84 g/mol. Its IUPAC name is 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine.

Molecular Properties

Compound Name5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine
PubChem CID131994018
Molecular FormulaC52H33N4OP
Molecular Weight760.84 g/mol
Exact Mass760.24
IUPAC Name5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine
SMILESO=P(c1ccc(-c2ccccc2)cc1)(c1ncc(-c2ccc3c4c2C=CC2C=CC=C(C=C3)C42)cn1)c1ncc(-c2ccc3ccc4cccc5ccc2c3c45)cn1
InChIInChI=1S/C52H33N4OP/c57-58(42-22-16-33(17-23-42)32-6-2-1-3-7-32,51-53-28-40(29-54-51)43-24-18-38-14-12-34-8-4-10-36-20-26-45(43)49(38)47(34)36)52-55-30-41(31-56-52)44-25-19-39-15-13-35-9-5-11-37-21-27-46(44)50(39)48(35)37/h1-31,36,47H
InChIKeyWQIVRXUNOXPEFT-UHFFFAOYSA-N
XLogP11.05
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
CID 58645120
1-[3-[4-[3-(8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-[3-[4-[3-(6-naphthalen-1-yl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-[3-[4-[3-(6-phenyl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-phenyl-6-[3-[4-[3-(6-phenyl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene
CID 167626883
1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
CID 164989604
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
6-[2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,13(18),14,16-octaenyl)phenyl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845257
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756

Frequently Asked Questions

What is the IUPAC name of 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine?
The IUPAC name of 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine (CID 131994018) is 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine.
What is the SMILES notation for 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine?
The canonical SMILES for 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine is O=P(c1ccc(-c2ccccc2)cc1)(c1ncc(-c2ccc3c4c2C=CC2C=CC=C(C=C3)C42)cn1)c1ncc(-c2ccc3ccc4cccc5ccc2c3c45)cn1.
What is the InChIKey of 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine?
The InChIKey is WQIVRXUNOXPEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N4OP/c57-58(42-22-16-33(17-23-42)32-6-2-1-3-7-32,51-53-28-40(29-54-51)43-24-18-38-14-12-34-8-4-10-36-20-26-45(43)49(38)47(34)36)52-55-30-41(31-56-52)44-25-19-39-15-13-35-9-5-11-37-21-27-46(44)50(39)48(35)37/h1-31,36,47H.
What are the key properties of 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine?
5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine has a molecular weight of 760.84 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine is sourced from PubChem (CID 131994018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).