4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine

C56H56N2 — CID 176633206

IUPAC4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)cc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)n3)cc2)cc1
InChIInChI=1S/C56H56N2/c1-2-4-33(5-3-1)34-6-8-37(9-7-34)54-57-52(35-10-14-38(15-11-35)55-25-46-40-18-31-19-41(46)48(27-55)42(20-31)47(40)26-55)24-53(58-54)36-12-16-39(17-13-36)56-28-49-43-21-32-22-44(49)51(30-56)45(23-32)50(43)29-56/h1-17,24,31-32,40-51H,18-23,25-30H2
InChIKeyUPQMBDROUZBCLZ-UHFFFAOYSA-N
MW757.08 g/mol
LogP13.06
Rot. Bonds6

About 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine

4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine (PubChem CID 176633206) has the molecular formula C56H56N2 and a molecular weight of 757.08 g/mol. Its IUPAC name is 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
PubChem CID176633206
Molecular FormulaC56H56N2
Molecular Weight757.08 g/mol
Exact Mass756.44
IUPAC Name4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)cc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)n3)cc2)cc1
InChIInChI=1S/C56H56N2/c1-2-4-33(5-3-1)34-6-8-37(9-7-34)54-57-52(35-10-14-38(15-11-35)55-25-46-40-18-31-19-41(46)48(27-55)42(20-31)47(40)26-55)24-53(58-54)36-12-16-39(17-13-36)56-28-49-43-21-32-22-44(49)51(30-56)45(23-32)50(43)29-56/h1-17,24,31-32,40-51H,18-23,25-30H2
InChIKeyUPQMBDROUZBCLZ-UHFFFAOYSA-N
XLogP13.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
2-[3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)-5-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633340
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2-(4-naphthalen-2-ylphenyl)-4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-6-phenyl-1,3,5-triazine
CID 176633232
2-[3-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-5-(2-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176633361
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane
CID 170152624
2-[4-(1,2,2,3,3-pentamethylcyclopropyl)phenyl]-4,6-diphenylpyrimidine
CID 144785231
3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 174077508
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine (CID 176633206) is 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)cc(-c4ccc(C56CC7C8CC9CC7C(C5)C(C9)C8C6)cc4)n3)cc2)cc1.
What is the InChIKey of 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine?
The InChIKey is UPQMBDROUZBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N2/c1-2-4-33(5-3-1)34-6-8-37(9-7-34)54-57-52(35-10-14-38(15-11-35)55-25-46-40-18-31-19-41(46)48(27-55)42(20-31)47(40)26-55)24-53(58-54)36-12-16-39(17-13-36)56-28-49-43-21-32-22-44(49)51(30-56)45(23-32)50(43)29-56/h1-17,24,31-32,40-51H,18-23,25-30H2.
What are the key properties of 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine?
4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine has a molecular weight of 757.08 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176633206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).