2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine

C52H44N2 — CID 139525846

IUPAC2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C5C=CC=CC65)c4)c3)NC(C3=CCCC=C3)=C2C2=CCCC=C2)=C1
InChIInChI=1S/C52H44N2/c1-4-16-35(17-5-1)49-50(36-18-6-2-7-19-36)53-52(54-51(49)37-20-8-3-9-21-37)42-25-15-24-40(33-42)38-22-14-23-39(32-38)41-30-31-47-45-28-11-10-26-43(45)44-27-12-13-29-46(44)48(47)34-41/h2,4,6,8,10-18,20-34,43,45,52,54H,1,3,5,7,9,19H2
InChIKeyYZXGMDSXELDEQM-UHFFFAOYSA-N
MW696.94 g/mol
LogP13.12
Rot. Bonds6

About 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine

2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine (PubChem CID 139525846) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine
PubChem CID139525846
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC Name2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C5C=CC=CC65)c4)c3)NC(C3=CCCC=C3)=C2C2=CCCC=C2)=C1
InChIInChI=1S/C52H44N2/c1-4-16-35(17-5-1)49-50(36-18-6-2-7-19-36)53-52(54-51(49)37-20-8-3-9-21-37)42-25-15-24-40(33-42)38-22-14-23-39(32-38)41-30-31-47-45-28-11-10-26-43(45)44-27-12-13-29-46(44)48(47)34-41/h2,4,6,8,10-18,20-34,43,45,52,54H,1,3,5,7,9,19H2
InChIKeyYZXGMDSXELDEQM-UHFFFAOYSA-N
XLogP13.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 513.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine with MolForge

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Related Compounds

7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678
5-cyclohexa-1,5-dien-1-yl-6-methyl-2-(4-naphthalen-1-ylphenyl)-4-phenyl-1,2-dihydropyrimidine
CID 139525796
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[4-(3,6-diphenyl-9H-fluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 167135724
5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 123327986
3-(4b,8a-dihydrotriphenylen-2-yl)-[1]benzothiolo[2,3-b]pyridine
CID 147001662
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
9-[4-[6-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-3-(6,7-dihydrodibenzothiophen-4-yl)carbazole
CID 137215423
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
CID 118123081
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[3-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 134194351
7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
CID 144640484
4,6-bis(2-cyclohexa-1,3-dien-1-ylphenyl)-2-[5-[3-[3-[3-[6-[6-(cyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-2-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]cyclohex-2-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163481541
2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-6-[3-[2-[2-[2-(2-methylphenyl)-3-propan-2-ylphenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 174316282

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine?
The IUPAC name of 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine (CID 139525846) is 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine?
The canonical SMILES for 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine is C1=CCCC(C2=NC(c3cccc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C5C=CC=CC65)c4)c3)NC(C3=CCCC=C3)=C2C2=CCCC=C2)=C1.
What is the InChIKey of 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine?
The InChIKey is YZXGMDSXELDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2/c1-4-16-35(17-5-1)49-50(36-18-6-2-7-19-36)53-52(54-51(49)37-20-8-3-9-21-37)42-25-15-24-40(33-42)38-22-14-23-39(32-38)41-30-31-47-45-28-11-10-26-43(45)44-27-12-13-29-46(44)48(47)34-41/h2,4,6,8,10-18,20-34,43,45,52,54H,1,3,5,7,9,19H2.
What are the key properties of 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine?
2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine has a molecular weight of 696.94 g/mol, XLogP of 13.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine is sourced from PubChem (CID 139525846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).