2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline

C44H36N4 — CID 156556020

IUPAC2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C4=CCCC=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)c2ccc3cccnc3c2n1
InChIInChI=1S/C44H36N4/c1-44(2,3)40-27-37(36-24-23-32-18-11-25-45-41(32)42(36)48-40)34-16-10-17-35(26-34)39-28-38(31-14-8-5-9-15-31)46-43(47-39)33-21-19-30(20-22-33)29-12-6-4-7-13-29/h4,6-8,10-28H,5,9H2,1-3H3
InChIKeyIAWICNCAQKDTIZ-UHFFFAOYSA-N
MW620.80 g/mol
LogP11.27
Rot. Bonds5

About 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline

2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 156556020) has the molecular formula C44H36N4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
PubChem CID156556020
Molecular FormulaC44H36N4
Molecular Weight620.80 g/mol
Exact Mass620.29
IUPAC Name2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C4=CCCC=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)c2ccc3cccnc3c2n1
InChIInChI=1S/C44H36N4/c1-44(2,3)40-27-37(36-24-23-32-18-11-25-45-41(32)42(36)48-40)34-16-10-17-35(26-34)39-28-38(31-14-8-5-9-15-31)46-43(47-39)33-21-19-30(20-22-33)29-12-6-4-7-13-29/h4,6-8,10-28H,5,9H2,1-3H3
InChIKeyIAWICNCAQKDTIZ-UHFFFAOYSA-N
XLogP11.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline 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

8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 142621932
4-[6-[6-(9-cyclohexa-1,5-dien-1-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 91164569
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
2-phenyl-4-[3-phenyl-5-[3-phenyl-5-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 167110208
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline
CID 156555998
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
7-[3-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 153156483
4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 177242684
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 156556020) is 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline is CC(C)(C)c1cc(-c2cccc(-c3cc(C4=CCCC=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)c2ccc3cccnc3c2n1.
What is the InChIKey of 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is IAWICNCAQKDTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c1-44(2,3)40-27-37(36-24-23-32-18-11-25-45-41(32)42(36)48-40)34-16-10-17-35(26-34)39-28-38(31-14-8-5-9-15-31)46-43(47-39)33-21-19-30(20-22-33)29-12-6-4-7-13-29/h4,6-8,10-28H,5,9H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline?
2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 620.80 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 156556020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).