4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine

C51H48N2 — CID 145377705

IUPAC4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine
SMILESCC1CCc2cc(C3=CC(C4=CC(C5=Cc6ccccc6C6CC=CC=C56)NC(C5=CCCC=C5)N4)C(c4ccc5ccccc5c4)C=C3)ccc2C1
InChIInChI=1S/C51H48N2/c1-33-19-20-38-28-39(23-22-37(38)27-33)40-25-26-44(42-24-21-34-11-5-6-14-36(34)29-42)47(30-40)49-32-50(53-51(52-49)35-12-3-2-4-13-35)48-31-41-15-7-8-16-43(41)45-17-9-10-18-46(45)48/h3,5-16,18,21-26,28-33,44-45,47,50-53H,2,4,17,19-20,27H2,1H3
InChIKeyZMRWXSITUAAMNY-UHFFFAOYSA-N
MW688.96 g/mol
LogP11.43
Rot. Bonds5

About 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine

4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine (PubChem CID 145377705) has the molecular formula C51H48N2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine
PubChem CID145377705
Molecular FormulaC51H48N2
Molecular Weight688.96 g/mol
Exact Mass688.38
IUPAC Name4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine
SMILESCC1CCc2cc(C3=CC(C4=CC(C5=Cc6ccccc6C6CC=CC=C56)NC(C5=CCCC=C5)N4)C(c4ccc5ccccc5c4)C=C3)ccc2C1
InChIInChI=1S/C51H48N2/c1-33-19-20-38-28-39(23-22-37(38)27-33)40-25-26-44(42-24-21-34-11-5-6-14-36(34)29-42)47(30-40)49-32-50(53-51(52-49)35-12-3-2-4-13-35)48-31-41-15-7-8-16-43(41)45-17-9-10-18-46(45)48/h3,5-16,18,21-26,28-33,44-45,47,50-53H,2,4,17,19-20,27H2,1H3
InChIKeyZMRWXSITUAAMNY-UHFFFAOYSA-N
XLogP11.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 174246609
6-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 20500036
9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123504389
2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 163523181
2-cyclohexa-1,5-dien-1-ylnaphthalene;ethane
CID 144938588
3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(3,4-dihydronaphthalen-2-yl)-9-naphthalen-2-yl-3,4,5,10a-tetrahydroanthracen-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline
CID 170080004
4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 170004680
2-methyl-1,2,3,4-tetrahydrotetracene
CID 19962649
12-(1,7,8,8a-tetrahydronaphthalen-1-yl)-6-(7,8-dihydronaphthalen-1-yl)-3-[6-(3,4,7,8-tetrahydronaphthalen-2-yl)-7,8-dihydronaphthalen-2-yl]-1,2,10,10a-tetrahydrochrysene
CID 91058968
10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
CID 90728902
4-(5,6-dihydronaphthalen-2-yl)-2-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134603840
6-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123367160

Frequently Asked Questions

What is the IUPAC name of 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine (CID 145377705) is 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine is CC1CCc2cc(C3=CC(C4=CC(C5=Cc6ccccc6C6CC=CC=C56)NC(C5=CCCC=C5)N4)C(c4ccc5ccccc5c4)C=C3)ccc2C1.
What is the InChIKey of 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine?
The InChIKey is ZMRWXSITUAAMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2/c1-33-19-20-38-28-39(23-22-37(38)27-33)40-25-26-44(42-24-21-34-11-5-6-14-36(34)29-42)47(30-40)49-32-50(53-51(52-49)35-12-3-2-4-13-35)48-31-41-15-7-8-16-43(41)45-17-9-10-18-46(45)48/h3,5-16,18,21-26,28-33,44-45,47,50-53H,2,4,17,19-20,27H2,1H3.
What are the key properties of 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine?
4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine has a molecular weight of 688.96 g/mol, XLogP of 11.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4b,5-dihydrophenanthren-9-yl)-2-cyclohexa-1,5-dien-1-yl-6-[3-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-naphthalen-2-ylcyclohexa-2,4-dien-1-yl]-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 145377705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).