2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine

C55H51N3 — CID 155298718

IUPAC2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
SMILESC1=CC2C3=C(CCC=C3)C3=C(C=C(C4=CC=C(C5=NC(c6ccc(/C=C/C=C\C7=CCCC=C7)cc6)C=C(C6C=CC(c7cccnc7)=CC6)N5)CC4)CC3)C2C=C1
InChIInChI=1S/C55H51N3/c1-2-11-38(12-3-1)13-4-5-14-39-20-22-42(23-21-39)53-36-54(43-28-24-41(25-29-43)46-15-10-34-56-37-46)58-55(57-53)44-30-26-40(27-31-44)45-32-33-51-49-18-7-6-16-47(49)48-17-8-9-19-50(48)52(51)35-45/h2,4-6,8-17,19-26,28,30,34-37,43,48,50,53H,1,3,7,18,27,29,31-33H2,(H,57,58)/b13-4-,14-5+
InChIKeyPTOFBYACUKJYFL-YCKHSYMTSA-N
MW754.03 g/mol
LogP13.20
Rot. Bonds8

About 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine

2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine (PubChem CID 155298718) has the molecular formula C55H51N3 and a molecular weight of 754.03 g/mol. Its IUPAC name is 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
PubChem CID155298718
Molecular FormulaC55H51N3
Molecular Weight754.03 g/mol
Exact Mass753.41
IUPAC Name2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
SMILESC1=CC2C3=C(CCC=C3)C3=C(C=C(C4=CC=C(C5=NC(c6ccc(/C=C/C=C\C7=CCCC=C7)cc6)C=C(C6C=CC(c7cccnc7)=CC6)N5)CC4)CC3)C2C=C1
InChIInChI=1S/C55H51N3/c1-2-11-38(12-3-1)13-4-5-14-39-20-22-42(23-21-39)53-36-54(43-28-24-41(25-29-43)46-15-10-34-56-37-46)58-55(57-53)44-30-26-40(27-31-44)45-32-33-51-49-18-7-6-16-47(49)48-17-8-9-19-50(48)52(51)35-45/h2,4-6,8-17,19-26,28,30,34-37,43,48,50,53H,1,3,7,18,27,29,31-33H2,(H,57,58)/b13-4-,14-5+
InChIKeyPTOFBYACUKJYFL-YCKHSYMTSA-N
XLogP13.20
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.03
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine with MolForge

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Related Compounds

[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
CID 155470733
CID 145141180
CID 145141180
9,9-dimethyl-N-[4-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-N-(4-pyridin-3-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydrofluoren-2-amine
CID 174290455
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
CID 88561783
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
CID 139525742
11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene
CID 166864589
2-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2,8a,10a-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3-cyclohexa-2,4-dien-1-yl-4,5-dihydro-3H-1-benzazepine
CID 143913969
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
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
3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine
CID 91268177

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The IUPAC name of 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine (CID 155298718) is 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The canonical SMILES for 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine is C1=CC2C3=C(CCC=C3)C3=C(C=C(C4=CC=C(C5=NC(c6ccc(/C=C/C=C\C7=CCCC=C7)cc6)C=C(C6C=CC(c7cccnc7)=CC6)N5)CC4)CC3)C2C=C1.
What is the InChIKey of 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The InChIKey is PTOFBYACUKJYFL-YCKHSYMTSA-N. The full InChI is InChI=1S/C55H51N3/c1-2-11-38(12-3-1)13-4-5-14-39-20-22-42(23-21-39)53-36-54(43-28-24-41(25-29-43)46-15-10-34-56-37-46)58-55(57-53)44-30-26-40(27-31-44)45-32-33-51-49-18-7-6-16-47(49)48-17-8-9-19-50(48)52(51)35-45/h2,4-6,8-17,19-26,28,30,34-37,43,48,50,53H,1,3,7,18,27,29,31-33H2,(H,57,58)/b13-4-,14-5+.
What are the key properties of 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine has a molecular weight of 754.03 g/mol, XLogP of 13.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine is sourced from PubChem (CID 155298718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).