2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine

C60H62N2 — CID 88558284

IUPAC2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine
SMILESCC(C)(C)c1ccc(C2=C(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)N=C(C3=CC(C4=C5CCC=CC5=C(C5CC=CC6=CC=CCC65)C5=CC=CCC54)=CCC3)N2)cc1
InChIInChI=1S/C60H62N2/c1-59(2,3)45-34-30-41(31-35-45)56-54(40-19-8-7-9-20-40)57(42-32-36-46(37-33-42)60(4,5)6)62-58(61-56)44-23-16-22-43(38-44)53-49-25-12-14-27-51(49)55(52-28-15-13-26-50(52)53)48-29-17-21-39-18-10-11-24-47(39)48/h7-12,14-15,17-22,27-28,30-38,47-49,56H,13,16,23-26,29H2,1-6H3,(H,61,62)
InChIKeyZFPBTLHUDOUONI-UHFFFAOYSA-N
MW811.17 g/mol
LogP15.08
Rot. Bonds6

About 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine

2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine (PubChem CID 88558284) has the molecular formula C60H62N2 and a molecular weight of 811.17 g/mol. Its IUPAC name is 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine
PubChem CID88558284
Molecular FormulaC60H62N2
Molecular Weight811.17 g/mol
Exact Mass810.49
IUPAC Name2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine
SMILESCC(C)(C)c1ccc(C2=C(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)N=C(C3=CC(C4=C5CCC=CC5=C(C5CC=CC6=CC=CCC65)C5=CC=CCC54)=CCC3)N2)cc1
InChIInChI=1S/C60H62N2/c1-59(2,3)45-34-30-41(31-35-45)56-54(40-19-8-7-9-20-40)57(42-32-36-46(37-33-42)60(4,5)6)62-58(61-56)44-23-16-22-43(38-44)53-49-25-12-14-27-51(49)55(52-28-15-13-26-50(52)53)48-29-17-21-39-18-10-11-24-47(39)48/h7-12,14-15,17-22,27-28,30-38,47-49,56H,13,16,23-26,29H2,1-6H3,(H,61,62)
InChIKeyZFPBTLHUDOUONI-UHFFFAOYSA-N
XLogP15.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.17
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine?
The IUPAC name of 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine (CID 88558284) is 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine is CC(C)(C)c1ccc(C2=C(c3ccccc3)C(c3ccc(C(C)(C)C)cc3)N=C(C3=CC(C4=C5CCC=CC5=C(C5CC=CC6=CC=CCC65)C5=CC=CCC54)=CCC3)N2)cc1.
What is the InChIKey of 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine?
The InChIKey is ZFPBTLHUDOUONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N2/c1-59(2,3)45-34-30-41(31-35-45)56-54(40-19-8-7-9-20-40)57(42-32-36-46(37-33-42)60(4,5)6)62-58(61-56)44-23-16-22-43(38-44)53-49-25-12-14-27-51(49)55(52-28-15-13-26-50(52)53)48-29-17-21-39-18-10-11-24-47(39)48/h7-12,14-15,17-22,27-28,30-38,47-49,56H,13,16,23-26,29H2,1-6H3,(H,61,62).
What are the key properties of 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine?
2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine has a molecular weight of 811.17 g/mol, XLogP of 15.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(1,2,8,8a-tetrahydronaphthalen-1-yl)-1,2,8,8a-tetrahydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4,6-bis(4-tert-butylphenyl)-5-phenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 88558284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).