2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine

C46H56N2 — CID 140591528

IUPAC2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
SMILESCCCCCCCCCCc1cnc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nc1
InChIInChI=1S/C46H56N2/c1-8-9-10-11-12-13-14-15-17-34-32-47-44(48-33-34)38-19-16-18-37(28-38)41-30-39(35-20-24-42(25-21-35)45(2,3)4)29-40(31-41)36-22-26-43(27-23-36)46(5,6)7/h16,18-33H,8-15,17H2,1-7H3
InChIKeyCUXJUYRRWWAPOJ-UHFFFAOYSA-N
MW636.97 g/mol
LogP13.42
Rot. Bonds13

About 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine

2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine (PubChem CID 140591528) has the molecular formula C46H56N2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine.

Molecular Properties

Compound Name2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
PubChem CID140591528
Molecular FormulaC46H56N2
Molecular Weight636.97 g/mol
Exact Mass636.44
IUPAC Name2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
SMILESCCCCCCCCCCc1cnc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nc1
InChIInChI=1S/C46H56N2/c1-8-9-10-11-12-13-14-15-17-34-32-47-44(48-33-34)38-19-16-18-37(28-38)41-30-39(35-20-24-42(25-21-35)45(2,3)4)29-40(31-41)36-22-26-43(27-23-36)46(5,6)7/h16,18-33H,8-15,17H2,1-7H3
InChIKeyCUXJUYRRWWAPOJ-UHFFFAOYSA-N
XLogP13.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine 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

5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
2-(3-bromophenyl)-5-decylpyrimidine
CID 18934324
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine?
The IUPAC name of 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine (CID 140591528) is 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine.
What is the SMILES notation for 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine?
The canonical SMILES for 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine is CCCCCCCCCCc1cnc(-c2cccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c2)nc1.
What is the InChIKey of 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine?
The InChIKey is CUXJUYRRWWAPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2/c1-8-9-10-11-12-13-14-15-17-34-32-47-44(48-33-34)38-19-16-18-37(28-38)41-30-39(35-20-24-42(25-21-35)45(2,3)4)29-40(31-41)36-22-26-43(27-23-36)46(5,6)7/h16,18-33H,8-15,17H2,1-7H3.
What are the key properties of 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine?
2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine has a molecular weight of 636.97 g/mol, XLogP of 13.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine is sourced from PubChem (CID 140591528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).