2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline

C37H26N4 — CID 134167401

IUPAC2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ncccn7)c6)nc5c4n3)cc21
InChIInChI=1S/C37H26N4/c1-37(2)30-10-4-3-9-28(30)29-16-13-26(22-31(29)37)33-18-15-24-12-11-23-14-17-32(40-34(23)35(24)41-33)25-7-5-8-27(21-25)36-38-19-6-20-39-36/h3-22H,1-2H3
InChIKeySEZABGXFNKCAAS-UHFFFAOYSA-N
MW526.64 g/mol
LogP8.88
Rot. Bonds3

About 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline

2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134167401) has the molecular formula C37H26N4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
PubChem CID134167401
Molecular FormulaC37H26N4
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ncccn7)c6)nc5c4n3)cc21
InChIInChI=1S/C37H26N4/c1-37(2)30-10-4-3-9-28(30)29-16-13-26(22-31(29)37)33-18-15-24-12-11-23-14-17-32(40-34(23)35(24)41-33)25-7-5-8-27(21-25)36-38-19-6-20-39-36/h3-22H,1-2H3
InChIKeySEZABGXFNKCAAS-UHFFFAOYSA-N
XLogP8.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 58.88
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

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167628
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 134167658
4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134175808
2-(9,9-dimethylfluoren-2-yl)-9-pyrazin-2-yl-1,10-phenanthroline
CID 134167303
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
CID 165384497
9-(9,9-dimethylfluoren-2-yl)-2,4-diphenylpyrido[3,2-h]quinazoline
CID 156574290
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyridine
CID 153423317
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-[4-phenyl-2-(3-pyridin-3-ylphenyl)quinazolin-6-yl]phenyl]-1,10-phenanthroline
CID 134167701
2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168280
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline (CID 134167401) is 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ncccn7)c6)nc5c4n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is SEZABGXFNKCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4/c1-37(2)30-10-4-3-9-28(30)29-16-13-26(22-31(29)37)33-18-15-24-12-11-23-14-17-32(40-34(23)35(24)41-33)25-7-5-8-27(21-25)36-38-19-6-20-39-36/h3-22H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline?
2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 526.64 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).