2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine

C52H37N3S — CID 162362605

IUPAC2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C(Cc1cccc(-c2nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n2)c1)=CC3
InChIInChI=1S/C52H37N3S/c1-52(2)45-21-10-8-19-40(45)44-29-35-24-23-34(38-17-6-7-18-39(38)43(35)31-46(44)52)27-32-13-12-16-36(28-32)50-53-49(33-14-4-3-5-15-33)54-51(55-50)37-25-26-42-41-20-9-11-22-47(41)56-48(42)30-37/h3-23,25-26,28-31H,24,27H2,1-2H3
InChIKeyGVTDHXFQVZPFPA-UHFFFAOYSA-N
MW735.96 g/mol
LogP13.40
Rot. Bonds5

About 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 162362605) has the molecular formula C52H37N3S and a molecular weight of 735.96 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine
PubChem CID162362605
Molecular FormulaC52H37N3S
Molecular Weight735.96 g/mol
Exact Mass735.27
IUPAC Name2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C(Cc1cccc(-c2nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n2)c1)=CC3
InChIInChI=1S/C52H37N3S/c1-52(2)45-21-10-8-19-40(45)44-29-35-24-23-34(38-17-6-7-18-39(38)43(35)31-46(44)52)27-32-13-12-16-36(28-32)50-53-49(33-14-4-3-5-15-33)54-51(55-50)37-25-26-42-41-20-9-11-22-47(41)56-48(42)30-37/h3-23,25-26,28-31H,24,27H2,1-2H3
InChIKeyGVTDHXFQVZPFPA-UHFFFAOYSA-N
XLogP13.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
[4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
CID 177088299
2-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138573899
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
N-(9,9-dimethylfluoren-2-yl)-N-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-1-yl]dibenzothiophen-3-amine
CID 170096047
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952
2-dibenzothiophen-3-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821280
2-dibenzothiophen-3-yl-4-phenyl-6-[9-(4-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821165

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine (CID 162362605) is 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccccc1C(Cc1cccc(-c2nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n2)c1)=CC3.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is GVTDHXFQVZPFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3S/c1-52(2)45-21-10-8-19-40(45)44-29-35-24-23-34(38-17-6-7-18-39(38)43(35)31-46(44)52)27-32-13-12-16-36(28-32)50-53-49(33-14-4-3-5-15-33)54-51(55-50)37-25-26-42-41-20-9-11-22-47(41)56-48(42)30-37/h3-23,25-26,28-31H,24,27H2,1-2H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 735.96 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[3-[(10,10-dimethyl-20-pentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)methyl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162362605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).