2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine

C49H41N3 — CID 170094551

IUPAC2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine
SMILESCc1ccc(C2=CC=C(c3cc(C4=NC(c5ccccc5)C=C(c5ccccc5)N4)cc(C4C=c5c(ccc6ccccc56)=CC4)c3)CC2)c(C)n1
InChIInChI=1S/C49H41N3/c1-32-17-26-44(33(2)50-32)36-20-18-34(19-21-36)41-27-42(40-25-24-37-23-22-35-11-9-10-16-45(35)46(37)30-40)29-43(28-41)49-51-47(38-12-5-3-6-13-38)31-48(52-49)39-14-7-4-8-15-39/h3-18,20,22-24,26-31,40,47H,19,21,25H2,1-2H3,(H,51,52)
InChIKeyJKESWRVOCWVUTG-UHFFFAOYSA-N
MW671.89 g/mol
LogP9.99
Rot. Bonds6

About 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine

2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine (PubChem CID 170094551) has the molecular formula C49H41N3 and a molecular weight of 671.89 g/mol. Its IUPAC name is 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine
PubChem CID170094551
Molecular FormulaC49H41N3
Molecular Weight671.89 g/mol
Exact Mass671.33
IUPAC Name2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine
SMILESCc1ccc(C2=CC=C(c3cc(C4=NC(c5ccccc5)C=C(c5ccccc5)N4)cc(C4C=c5c(ccc6ccccc56)=CC4)c3)CC2)c(C)n1
InChIInChI=1S/C49H41N3/c1-32-17-26-44(33(2)50-32)36-20-18-34(19-21-36)41-27-42(40-25-24-37-23-22-35-11-9-10-16-45(35)46(37)30-40)29-43(28-41)49-51-47(38-12-5-3-6-13-38)31-48(52-49)39-14-7-4-8-15-39/h3-18,20,22-24,26-31,40,47H,19,21,25H2,1-2H3,(H,51,52)
InChIKeyJKESWRVOCWVUTG-UHFFFAOYSA-N
XLogP9.99
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine with MolForge

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Related Compounds

4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
4,6-diphenyl-2-(3-spiro[benzo[g]fluorene-7,9'-xanthene]-9-ylphenyl)-1,4-dihydropyrimidine
CID 134304744
4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146246403
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
4-(3-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,4-dihydropyrimidine
CID 121477675
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
6-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine?
The IUPAC name of 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine (CID 170094551) is 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine is Cc1ccc(C2=CC=C(c3cc(C4=NC(c5ccccc5)C=C(c5ccccc5)N4)cc(C4C=c5c(ccc6ccccc56)=CC4)c3)CC2)c(C)n1.
What is the InChIKey of 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine?
The InChIKey is JKESWRVOCWVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3/c1-32-17-26-44(33(2)50-32)36-20-18-34(19-21-36)41-27-42(40-25-24-37-23-22-35-11-9-10-16-45(35)46(37)30-40)29-43(28-41)49-51-47(38-12-5-3-6-13-38)31-48(52-49)39-14-7-4-8-15-39/h3-18,20,22-24,26-31,40,47H,19,21,25H2,1-2H3,(H,51,52).
What are the key properties of 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine?
2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine has a molecular weight of 671.89 g/mol, XLogP of 9.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 170094551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).