2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine

C54H42N2 — CID 137297184

IUPAC2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine
SMILESCC1c2ccccc2-c2cc3ccccc3cc2-c2ccc(C3=NC(c4ccccc4)=CC(c4ccccc4)N3)cc2-c2ccccc2CC1c1ccccc1
InChIInChI=1S/C54H42N2/c1-36-44-26-15-16-28-46(44)50-31-40-23-11-12-24-41(40)32-51(50)47-30-29-43(34-49(47)45-27-14-13-25-42(45)33-48(36)37-17-5-2-6-18-37)54-55-52(38-19-7-3-8-20-38)35-53(56-54)39-21-9-4-10-22-39/h2-32,34-36,48,52H,33H2,1H3,(H,55,56)
InChIKeyDCYCZJOSDNSZOT-UHFFFAOYSA-N
MW718.94 g/mol
LogP13.42
Rot. Bonds4

About 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine

2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine (PubChem CID 137297184) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine.

Molecular Properties

Compound Name2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine
PubChem CID137297184
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine
SMILESCC1c2ccccc2-c2cc3ccccc3cc2-c2ccc(C3=NC(c4ccccc4)=CC(c4ccccc4)N3)cc2-c2ccccc2CC1c1ccccc1
InChIInChI=1S/C54H42N2/c1-36-44-26-15-16-28-46(44)50-31-40-23-11-12-24-41(40)32-51(50)47-30-29-43(34-49(47)45-27-14-13-25-42(45)33-48(36)37-17-5-2-6-18-37)54-55-52(38-19-7-3-8-20-38)35-53(56-54)39-21-9-4-10-22-39/h2-32,34-36,48,52H,33H2,1H3,(H,55,56)
InChIKeyDCYCZJOSDNSZOT-UHFFFAOYSA-N
XLogP13.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine?
The IUPAC name of 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine (CID 137297184) is 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine.
What is the SMILES notation for 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine?
The canonical SMILES for 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine is CC1c2ccccc2-c2cc3ccccc3cc2-c2ccc(C3=NC(c4ccccc4)=CC(c4ccccc4)N3)cc2-c2ccccc2CC1c1ccccc1.
What is the InChIKey of 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine?
The InChIKey is DCYCZJOSDNSZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-36-44-26-15-16-28-46(44)50-31-40-23-11-12-24-41(40)32-51(50)47-30-29-43(34-49(47)45-27-14-13-25-42(45)33-48(36)37-17-5-2-6-18-37)54-55-52(38-19-7-3-8-20-38)35-53(56-54)39-21-9-4-10-22-39/h2-32,34-36,48,52H,33H2,1H3,(H,55,56).
What are the key properties of 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine?
2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine has a molecular weight of 718.94 g/mol, XLogP of 13.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methyl-15-phenyl-5-hexacyclo[21.8.0.02,7.08,13.017,22.025,30]hentriaconta-1(31),2(7),3,5,8,10,12,17,19,21,23,25,27,29-tetradecaenyl)-4,6-diphenyl-1,6-dihydropyrimidine is sourced from PubChem (CID 137297184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).