18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene

C49H39F2N3 — CID 149320304

IUPAC18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene
SMILESFc1cc(F)cc(-c2nc3c(c4c2=C2C=CC=CC2C2C=CC=CC=42)C=CC(c2cccc(C4NC(C5=CCCC=C5)=CC(c5ccccc5)N4)c2)C3)c1
InChIInChI=1S/C49H39F2N3/c50-36-25-35(26-37(51)28-36)48-47-41-21-10-8-19-39(41)38-18-7-9-20-40(38)46(47)42-23-22-33(27-45(42)52-48)32-16-11-17-34(24-32)49-53-43(30-12-3-1-4-13-30)29-44(54-49)31-14-5-2-6-15-31/h1,3-5,7-26,28-29,33,38-39,43,49,53-54H,2,6,27H2
InChIKeyYAIIXNLHZWDLIH-UHFFFAOYSA-N
MW707.87 g/mol
LogP9.27
Rot. Bonds5

About 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene

18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene (PubChem CID 149320304) has the molecular formula C49H39F2N3 and a molecular weight of 707.87 g/mol. Its IUPAC name is 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene.

Molecular Properties

Compound Name18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene
PubChem CID149320304
Molecular FormulaC49H39F2N3
Molecular Weight707.87 g/mol
Exact Mass707.31
IUPAC Name18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene
SMILESFc1cc(F)cc(-c2nc3c(c4c2=C2C=CC=CC2C2C=CC=CC=42)C=CC(c2cccc(C4NC(C5=CCCC=C5)=CC(c5ccccc5)N4)c2)C3)c1
InChIInChI=1S/C49H39F2N3/c50-36-25-35(26-37(51)28-36)48-47-41-21-10-8-19-39(41)38-18-7-9-20-40(38)46(47)42-23-22-33(27-45(42)52-48)32-16-11-17-34(24-32)49-53-43(30-12-3-1-4-13-30)29-44(54-49)31-14-5-2-6-15-31/h1,3-5,7-26,28-29,33,38-39,43,49,53-54H,2,6,27H2
InChIKeyYAIIXNLHZWDLIH-UHFFFAOYSA-N
XLogP9.27
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride
CID 134555749
5,6-Di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine
CID 139525807
1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine
CID 143473417
2-[C-[5-[3-[(cyclopentylmethylamino)methyl]-5-methylphenyl]-4-fluoro-2-methylphenyl]-N-ethylcarbonimidoyl]-5-(3-fluorophenyl)-4-methylidene-1,9-dihydrocyclohepta[b]pyridin-8-amine
CID 145036551
6-[4-[4-(4-Fluorophenyl)phenyl]naphthalen-1-yl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 167237259
N-[1-[[(Z)-1-[1-[1-(3-fluoro-5-propylphenyl)propyl]-2-methylidene-4-pyridinyl]but-2-enylidene]amino]ethenyl]cyclohexanamine
CID 173757749
4,5,6-Triphenyl-1,2,5,6-tetrahydropyrimidine
CID 123712409
2,2,2-trifluoro-N-[(1S)-1-(3-fluoro-2,3-dihydropyridin-6-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 162604610
5-[7-[1-[7-[3-[(2E)-2-(2-amino-1-phenylpropylidene)-6-methyl-1H-pyrimidin-4-yl]phenyl]heptyl]piperidin-4-yl]-5-fluoro-3-methylidene-1H-isoindol-2-yl]-N-methylhepta-1,6-dien-2-amine
CID 163269397
6-Methyl-4-naphthalen-1-yl-2-phenyl-1,2-dihydropyrimidine
CID 89503059
2-[3-(Iodomethyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 89975478
2,4,6-Triphenyl-1,2-dihydropyrimidine
CID 90270380

Frequently Asked Questions

What is the IUPAC name of 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene?
The IUPAC name of 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene (CID 149320304) is 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene.
What is the SMILES notation for 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene?
The canonical SMILES for 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene is Fc1cc(F)cc(-c2nc3c(c4c2=C2C=CC=CC2C2C=CC=CC=42)C=CC(c2cccc(C4NC(C5=CCCC=C5)=CC(c5ccccc5)N4)c2)C3)c1.
What is the InChIKey of 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene?
The InChIKey is YAIIXNLHZWDLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39F2N3/c50-36-25-35(26-37(51)28-36)48-47-41-21-10-8-19-39(41)38-18-7-9-20-40(38)46(47)42-23-22-33(27-45(42)52-48)32-16-11-17-34(24-32)49-53-43(30-12-3-1-4-13-30)29-44(54-49)31-14-5-2-6-15-31/h1,3-5,7-26,28-29,33,38-39,43,49,53-54H,2,6,27H2.
What are the key properties of 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene?
18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene has a molecular weight of 707.87 g/mol, XLogP of 9.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-22-(3,5-difluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,9,11,13,15(20),16,21-nonaene is sourced from PubChem (CID 149320304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).