4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine

C52H35N3 — CID 130263065

IUPAC4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5-c5cccnc5)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21
InChIInChI=1S/C52H35N3/c1-52(2)45-15-6-5-13-40(45)41-25-24-37(29-46(41)52)32-16-18-33(19-17-32)47-30-48(42-14-4-3-12-39(42)38-11-8-28-53-31-38)55-51(54-47)44-27-23-36-21-20-34-9-7-10-35-22-26-43(44)50(36)49(34)35/h3-31H,1-2H3
InChIKeyKGPSQOBRYOAOGF-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.41
Rot. Bonds5

About 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine

4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263065) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263065
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5-c5cccnc5)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21
InChIInChI=1S/C52H35N3/c1-52(2)45-15-6-5-13-40(45)41-25-24-37(29-46(41)52)32-16-18-33(19-17-32)47-30-48(42-14-4-3-12-39(42)38-11-8-28-53-31-38)55-51(54-47)44-27-23-36-21-20-34-9-7-10-35-22-26-43(44)50(36)49(34)35/h3-31H,1-2H3
InChIKeyKGPSQOBRYOAOGF-UHFFFAOYSA-N
XLogP13.41
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264408
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264881
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 153288277
2-(9,9-dimethylfluoren-4-yl)-4,6-bis(4-pyridin-3-ylphenyl)pyrimidine
CID 126543598
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146633236
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 130263065) is 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5-c5cccnc5)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cc21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KGPSQOBRYOAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)45-15-6-5-13-40(45)41-25-24-37(29-46(41)52)32-16-18-33(19-17-32)47-30-48(42-14-4-3-12-39(42)38-11-8-28-53-31-38)55-51(54-47)44-27-23-36-21-20-34-9-7-10-35-22-26-43(44)50(36)49(34)35/h3-31H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine?
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 701.87 g/mol, XLogP of 13.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).