2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane

C49H49N3S — CID 171597153

IUPAC2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3cc(-c5cccc(C6CCCCC6)c5)ccc34)NC(C3CCC(c4ccc5ccccc5c4)CC3)N2)cc1
InChIInChI=1S/C49H49N3S/c1-3-10-32(11-4-1)38-16-9-17-39(28-38)41-24-26-43-44-27-25-42(31-46(44)53-45(43)30-41)49-51-47(35-13-5-2-6-14-35)50-48(52-49)36-21-18-34(19-22-36)40-23-20-33-12-7-8-15-37(33)29-40/h2,5-9,12-17,20,23-32,34,36,47-52H,1,3-4,10-11,18-19,21-22H2
InChIKeyLENQBCIIMBNBRI-UHFFFAOYSA-N
MW712.02 g/mol
LogP12.70
Rot. Bonds6

About 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane

2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane (PubChem CID 171597153) has the molecular formula C49H49N3S and a molecular weight of 712.02 g/mol. Its IUPAC name is 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane
PubChem CID171597153
Molecular FormulaC49H49N3S
Molecular Weight712.02 g/mol
Exact Mass711.36
IUPAC Name2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3cc(-c5cccc(C6CCCCC6)c5)ccc34)NC(C3CCC(c4ccc5ccccc5c4)CC3)N2)cc1
InChIInChI=1S/C49H49N3S/c1-3-10-32(11-4-1)38-16-9-17-39(28-38)41-24-26-43-44-27-25-42(31-46(44)53-45(43)30-41)49-51-47(35-13-5-2-6-14-35)50-48(52-49)36-21-18-34(19-22-36)40-23-20-33-12-7-8-15-37(33)29-40/h2,5-9,12-17,20,23-32,34,36,47-52H,1,3-4,10-11,18-19,21-22H2
InChIKeyLENQBCIIMBNBRI-UHFFFAOYSA-N
XLogP12.70
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.02
LogP ≤ 512.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

9-cyclohexyl-3-[4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazinan-2-yl]carbazole
CID 171597412
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
N-(4-cyclohexylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774786
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2-cyclohexyldibenzothiophene
CID 154097064
2-(3-naphtho[3,2-b][1]benzothiol-11-ylphenyl)-4,6-diphenyl-1,3,5-triazinane
CID 163997133
2,6-dicyclopentylnaphthalene
CID 91354429
2-(4-cyclohexylphenyl)-4,6-bis(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 168844841
N-(4-cyclopentylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774673
N-(4-cyclohexylphenyl)-7-naphthalen-2-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 135164016
9-[4-[7-(4,6-diphenyl-1,3,5-triazinan-2-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]phenyl]-2-phenylcarbazole
CID 171596949

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane (CID 171597153) is 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)sc3cc(-c5cccc(C6CCCCC6)c5)ccc34)NC(C3CCC(c4ccc5ccccc5c4)CC3)N2)cc1.
What is the InChIKey of 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane?
The InChIKey is LENQBCIIMBNBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N3S/c1-3-10-32(11-4-1)38-16-9-17-39(28-38)41-24-26-43-44-27-25-42(31-46(44)53-45(43)30-41)49-51-47(35-13-5-2-6-14-35)50-48(52-49)36-21-18-34(19-22-36)40-23-20-33-12-7-8-15-37(33)29-40/h2,5-9,12-17,20,23-32,34,36,47-52H,1,3-4,10-11,18-19,21-22H2.
What are the key properties of 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane?
2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane has a molecular weight of 712.02 g/mol, XLogP of 12.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-cyclohexylphenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-2-ylcyclohexyl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 171597153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).