9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole

C51H34N4S2 — CID 166962602

IUPAC9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3cccc4c3sc3cccc(-c5cccc6sc7c(C8N=C(c9ccccc9)NC(c9ccccc9)=N8)cccc7c56)c34)C2C=C1
InChIInChI=1S/C51H34N4S2/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-11-23-37-45-35(21-13-29-43(45)56-47(37)39)36-22-14-30-44-46(36)38-24-12-28-42(48(38)57-44)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40,51H,(H,52,53,54)
InChIKeyNLXJFGHZBRPTFU-UHFFFAOYSA-N
MW767.00 g/mol
LogP13.31
Rot. Bonds5

About 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole

9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole (PubChem CID 166962602) has the molecular formula C51H34N4S2 and a molecular weight of 767.00 g/mol. Its IUPAC name is 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
PubChem CID166962602
Molecular FormulaC51H34N4S2
Molecular Weight767.00 g/mol
Exact Mass766.22
IUPAC Name9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3cccc4c3sc3cccc(-c5cccc6sc7c(C8N=C(c9ccccc9)NC(c9ccccc9)=N8)cccc7c56)c34)C2C=C1
InChIInChI=1S/C51H34N4S2/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-11-23-37-45-35(21-13-29-43(45)56-47(37)39)36-22-14-30-44-46(36)38-24-12-28-42(48(38)57-44)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40,51H,(H,52,53,54)
InChIKeyNLXJFGHZBRPTFU-UHFFFAOYSA-N
XLogP13.31
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-1-yl]-4a,9a-dihydrocarbazole
CID 166962394
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 163690426
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
14-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 174277095
4-dibenzofuran-4-yl-2-(9-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170187141
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-dibenzothiophen-4-yl-diphenylsilane
CID 140878114
4-[2-[4-(6a,11a-dihydro-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
CID 145328141
5,11-bis(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4a,12b-dihydroindolo[3,2-b]carbazole
CID 123991546
7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 118204248
11-phenyl-5-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167233530

Frequently Asked Questions

What is the IUPAC name of 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole (CID 166962602) is 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(c3cccc4c3sc3cccc(-c5cccc6sc7c(C8N=C(c9ccccc9)NC(c9ccccc9)=N8)cccc7c56)c34)C2C=C1.
What is the InChIKey of 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole?
The InChIKey is NLXJFGHZBRPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4S2/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-11-23-37-45-35(21-13-29-43(45)56-47(37)39)36-22-14-30-44-46(36)38-24-12-28-42(48(38)57-44)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,33,40,51H,(H,52,53,54).
What are the key properties of 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole?
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole has a molecular weight of 767.00 g/mol, XLogP of 13.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 166962602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).