2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene

C61H59NS2 — CID 144624225

IUPAC2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene
SMILESCC1=C(c2ccccc2C)CCC=C1.CC1=C(c2ccccc2C)CCCC1.Cc1ccc(-c2ccc(C3=CCC(C)C=C3)c3sc(-c4ccc5sc6ccccc6c5c4)nc23)cc1
InChIInChI=1S/C33H25NS2.C14H18.C14H16/c1-20-7-11-22(12-8-20)25-16-17-26(23-13-9-21(2)10-14-23)32-31(25)34-33(36-32)24-15-18-30-28(19-24)27-5-3-4-6-29(27)35-30;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h3-9,11-19,21H,10H2,1-2H3;3,5,7,9H,4,6,8,10H2,1-2H3;3-5,7-9H,6,10H2,1-2H3
InChIKeyDLRNCTOEPCUWTO-UHFFFAOYSA-N
MW870.28 g/mol
LogP18.75
Rot. Bonds5

About 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene

2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene (PubChem CID 144624225) has the molecular formula C61H59NS2 and a molecular weight of 870.28 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene
PubChem CID144624225
Molecular FormulaC61H59NS2
Molecular Weight870.28 g/mol
Exact Mass869.41
IUPAC Name2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene
SMILESCC1=C(c2ccccc2C)CCC=C1.CC1=C(c2ccccc2C)CCCC1.Cc1ccc(-c2ccc(C3=CCC(C)C=C3)c3sc(-c4ccc5sc6ccccc6c5c4)nc23)cc1
InChIInChI=1S/C33H25NS2.C14H18.C14H16/c1-20-7-11-22(12-8-20)25-16-17-26(23-13-9-21(2)10-14-23)32-31(25)34-33(36-32)24-15-18-30-28(19-24)27-5-3-4-6-29(27)35-30;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h3-9,11-19,21H,10H2,1-2H3;3,5,7,9H,4,6,8,10H2,1-2H3;3-5,7-9H,6,10H2,1-2H3
InChIKeyDLRNCTOEPCUWTO-UHFFFAOYSA-N
XLogP18.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.28
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene with MolForge

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Related Compounds

4,7-bis(4-dibenzofuran-2-ylphenyl)-2-(4-dibenzothiophen-2-ylphenyl)-1,3-benzothiazole
CID 121425781
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519305
butan-2-ylbenzene;2-cyclobutyl-1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylcyclohexa-1,5-dien-1-yl)benzene;ethane;3-[4-methyl-3-(2-methylphenyl)phenyl]-9-propyl-9H-fluorene
CID 145306499
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
CID 144624129
3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole
CID 123449890
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
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
CID 145314192
2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene
CID 174151735
2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
CID 142352355
4-dibenzothiophen-2-yl-2-methyl-6-(2-phenylphenyl)pyrimidine
CID 147486733
2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
CID 129266980

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene?
The IUPAC name of 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene (CID 144624225) is 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene.
What is the SMILES notation for 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene?
The canonical SMILES for 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene is CC1=C(c2ccccc2C)CCC=C1.CC1=C(c2ccccc2C)CCCC1.Cc1ccc(-c2ccc(C3=CCC(C)C=C3)c3sc(-c4ccc5sc6ccccc6c5c4)nc23)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene?
The InChIKey is DLRNCTOEPCUWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NS2.C14H18.C14H16/c1-20-7-11-22(12-8-20)25-16-17-26(23-13-9-21(2)10-14-23)32-31(25)34-33(36-32)24-15-18-30-28(19-24)27-5-3-4-6-29(27)35-30;2*1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h3-9,11-19,21H,10H2,1-2H3;3,5,7,9H,4,6,8,10H2,1-2H3;3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene?
2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene has a molecular weight of 870.28 g/mol, XLogP of 18.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene is sourced from PubChem (CID 144624225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).