5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole

C59H34N4OS2 — CID 166699519

IUPAC5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)oc1c(-n2c4ccccc4c4cc5ccccc5cc42)cc(C2=NC(c4cccc5sc6ccccc6c45)NC(c4cccc5sc6ccccc6c45)=N2)cc13
InChIInChI=1S/C59H34N4OS2/c1-3-15-35-30-47-43(27-33(35)13-1)38-17-5-8-22-46(38)63(47)48-31-37(29-45-44-28-34-14-2-4-16-36(34)32-49(44)64-56(45)48)57-60-58(41-20-11-25-52-54(41)39-18-6-9-23-50(39)65-52)62-59(61-57)42-21-12-26-53-55(42)40-19-7-10-24-51(40)66-53/h1-32,58H,(H,60,61,62)
InChIKeyMBNFAGVVAGJDSR-UHFFFAOYSA-N
MW879.08 g/mol
LogP16.22
Rot. Bonds4

About 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole

5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole (PubChem CID 166699519) has the molecular formula C59H34N4OS2 and a molecular weight of 879.08 g/mol. Its IUPAC name is 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
PubChem CID166699519
Molecular FormulaC59H34N4OS2
Molecular Weight879.08 g/mol
Exact Mass878.22
IUPAC Name5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)oc1c(-n2c4ccccc4c4cc5ccccc5cc42)cc(C2=NC(c4cccc5sc6ccccc6c45)NC(c4cccc5sc6ccccc6c45)=N2)cc13
InChIInChI=1S/C59H34N4OS2/c1-3-15-35-30-47-43(27-33(35)13-1)38-17-5-8-22-46(38)63(47)48-31-37(29-45-44-28-34-14-2-4-16-36(34)32-49(44)64-56(45)48)57-60-58(41-20-11-25-52-54(41)39-18-6-9-23-50(39)65-52)62-59(61-57)42-21-12-26-53-55(42)40-19-7-10-24-51(40)66-53/h1-32,58H,(H,60,61,62)
InChIKeyMBNFAGVVAGJDSR-UHFFFAOYSA-N
XLogP16.22
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 516.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699662
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155043263
5-[3-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 155037880
5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 155474597
9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]carbazole
CID 163906905
5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699937
9-[9-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 166962088
5-[9-[2-(6-dibenzothiophen-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2,9-diphenylcarbazole
CID 174273713
5-[2-[6-naphthalen-2-yl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699320
5-[2-[2-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699531
5-[3-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 166700651
5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155037887

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole (CID 166699519) is 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)oc1c(-n2c4ccccc4c4cc5ccccc5cc42)cc(C2=NC(c4cccc5sc6ccccc6c45)NC(c4cccc5sc6ccccc6c45)=N2)cc13.
What is the InChIKey of 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole?
The InChIKey is MBNFAGVVAGJDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4OS2/c1-3-15-35-30-47-43(27-33(35)13-1)38-17-5-8-22-46(38)63(47)48-31-37(29-45-44-28-34-14-2-4-16-36(34)32-49(44)64-56(45)48)57-60-58(41-20-11-25-52-54(41)39-18-6-9-23-50(39)65-52)62-59(61-57)42-21-12-26-53-55(42)40-19-7-10-24-51(40)66-53/h1-32,58H,(H,60,61,62).
What are the key properties of 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole?
5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole has a molecular weight of 879.08 g/mol, XLogP of 16.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,6-di(dibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazin-4-yl]naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 166699519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).