4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine

C44H34N2 — CID 166864774

IUPAC4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine
SMILESC1=CCCC(c2cc(-c3ccc(C4=CCC=C4)cc3)nc(-c3ccc(-c4ccc5c6c(c7c(c5c4)C=CC7)CCC=C6)cc3)n2)=C1
InChIInChI=1S/C44H34N2/c1-2-11-32(12-3-1)42-28-43(33-21-17-30(18-22-33)29-9-4-5-10-29)46-44(45-42)34-23-19-31(20-24-34)35-25-26-40-37-14-7-6-13-36(37)38-15-8-16-39(38)41(40)27-35/h1-2,4,7-11,14,16-28H,3,5-6,12-13,15H2
InChIKeyFPUTYMSFIBBVCP-UHFFFAOYSA-N
MW590.77 g/mol
LogP11.24
Rot. Bonds5

About 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine

4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine (PubChem CID 166864774) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine
PubChem CID166864774
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine
SMILESC1=CCCC(c2cc(-c3ccc(C4=CCC=C4)cc3)nc(-c3ccc(-c4ccc5c6c(c7c(c5c4)C=CC7)CCC=C6)cc3)n2)=C1
InChIInChI=1S/C44H34N2/c1-2-11-32(12-3-1)42-28-43(33-21-17-30(18-22-33)29-9-4-5-10-29)46-44(45-42)34-23-19-31(20-24-34)35-25-26-40-37-14-7-6-13-36(37)38-15-8-16-39(38)41(40)27-35/h1-2,4,7-11,14,16-28H,3,5-6,12-13,15H2
InChIKeyFPUTYMSFIBBVCP-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine with MolForge

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Related Compounds

11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
CID 146332174
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
2-cyclohexa-1,3-dien-1-yl-4-[3-[10-(9,9-diphenyl-1,4b,8a,9a-tetrahydrofluoren-3-yl)-5,6-dihydrotriphenylen-1-yl]phenyl]-6-phenylpyrimidine
CID 138599933
4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine
CID 146384839
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144
ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
CID 145193778
12-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-(3-phenylphenyl)-3,4,9,10-tetrahydroindolo[2,3-a]carbazole
CID 170024945
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170137926
3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole
CID 155365128
9-[4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-dihydrocarbazole
CID 146489535

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine (CID 166864774) is 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine is C1=CCCC(c2cc(-c3ccc(C4=CCC=C4)cc3)nc(-c3ccc(-c4ccc5c6c(c7c(c5c4)C=CC7)CCC=C6)cc3)n2)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine?
The InChIKey is FPUTYMSFIBBVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2/c1-2-11-32(12-3-1)42-28-43(33-21-17-30(18-22-33)29-9-4-5-10-29)46-44(45-42)34-23-19-31(20-24-34)35-25-26-40-37-14-7-6-13-36(37)38-15-8-16-39(38)41(40)27-35/h1-2,4,7-11,14,16-28H,3,5-6,12-13,15H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine?
4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine has a molecular weight of 590.77 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 166864774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).