3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine

C57H42N4 — CID 170241522

IUPAC3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine
SMILESCC1C=CC(c2ccccc2-c2ccc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5ccc(-c6ccccc6-c6ccccc6)nn5)c4)c3)nn2)=CC1
InChIInChI=1S/C57H42N4/c1-39-29-31-41(32-30-39)47-22-8-12-28-53(47)57-36-34-55(59-61-57)45-20-14-18-43(38-45)49-24-6-10-26-51(49)50-25-9-5-23-48(50)42-17-13-19-44(37-42)54-33-35-56(60-58-54)52-27-11-7-21-46(52)40-15-3-2-4-16-40/h2-29,31-39H,30H2,1H3
InChIKeyWUFXENSRRNZREW-UHFFFAOYSA-N
MW782.99 g/mol
LogP14.58
Rot. Bonds9

About 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine

3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine (PubChem CID 170241522) has the molecular formula C57H42N4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine.

Molecular Properties

Compound Name3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine
PubChem CID170241522
Molecular FormulaC57H42N4
Molecular Weight782.99 g/mol
Exact Mass782.34
IUPAC Name3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine
SMILESCC1C=CC(c2ccccc2-c2ccc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5ccc(-c6ccccc6-c6ccccc6)nn5)c4)c3)nn2)=CC1
InChIInChI=1S/C57H42N4/c1-39-29-31-41(32-30-39)47-22-8-12-28-53(47)57-36-34-55(59-61-57)45-20-14-18-43(38-45)49-24-6-10-26-51(49)50-25-9-5-23-48(50)42-17-13-19-44(37-42)54-33-35-56(60-58-54)52-27-11-7-21-46(52)40-15-3-2-4-16-40/h2-29,31-39H,30H2,1H3
InChIKeyWUFXENSRRNZREW-UHFFFAOYSA-N
XLogP14.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 134219894
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CID 142604826
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
4-[2-(2-phenylphenyl)phenyl]bicyclo[5.1.0]octa-2,4-diene
CID 145066197
2-dibenzofuran-1-yl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-yl-3-phenylphenyl)-1,3,5-triazine
CID 170129891
N-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-methylphenyl)-9,9-diphenyl-7-(2-phenylphenyl)fluoren-2-amine
CID 144950157
4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 163523886
2-(8-bromodibenzofuran-4-yl)-4-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155009924
1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
CID 166979676
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-phenylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167008360
[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]methanamine
CID 143064317
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519305

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine?
The IUPAC name of 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine (CID 170241522) is 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine.
What is the SMILES notation for 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine?
The canonical SMILES for 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine is CC1C=CC(c2ccccc2-c2ccc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5ccc(-c6ccccc6-c6ccccc6)nn5)c4)c3)nn2)=CC1.
What is the InChIKey of 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine?
The InChIKey is WUFXENSRRNZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4/c1-39-29-31-41(32-30-39)47-22-8-12-28-53(47)57-36-34-55(59-61-57)45-20-14-18-43(38-45)49-24-6-10-26-51(49)50-25-9-5-23-48(50)42-17-13-19-44(37-42)54-33-35-56(60-58-54)52-27-11-7-21-46(52)40-15-3-2-4-16-40/h2-29,31-39H,30H2,1H3.
What are the key properties of 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine?
3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine has a molecular weight of 782.99 g/mol, XLogP of 14.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine is sourced from PubChem (CID 170241522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).