5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole

C45H28N4S2 — CID 118299232

IUPAC5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4cc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)sc5s4)cccc2n3-c2ccccc2)cc1
InChIInChI=1S/C45H28N4S2/c1-5-14-29(15-6-1)32-24-25-37-36(26-32)41-35(22-13-23-38(41)49(37)34-20-11-4-12-21-34)39-27-33-28-40(51-45(33)50-39)44-47-42(30-16-7-2-8-17-30)46-43(48-44)31-18-9-3-10-19-31/h1-28H
InChIKeyBUIMWDCBAFNXSV-UHFFFAOYSA-N
MW688.88 g/mol
LogP12.58
Rot. Bonds6

About 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole

5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole (PubChem CID 118299232) has the molecular formula C45H28N4S2 and a molecular weight of 688.88 g/mol. Its IUPAC name is 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole.

Molecular Properties

Compound Name5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
PubChem CID118299232
Molecular FormulaC45H28N4S2
Molecular Weight688.88 g/mol
Exact Mass688.18
IUPAC Name5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4cc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)sc5s4)cccc2n3-c2ccccc2)cc1
InChIInChI=1S/C45H28N4S2/c1-5-14-29(15-6-1)32-24-25-37-36(26-32)41-35(22-13-23-38(41)49(37)34-20-11-4-12-21-34)39-27-33-28-40(51-45(33)50-39)44-47-42(30-16-7-2-8-17-30)46-43(48-44)31-18-9-3-10-19-31/h1-28H
InChIKeyBUIMWDCBAFNXSV-UHFFFAOYSA-N
XLogP12.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
CID 129265295
5-[5-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole
CID 129022069
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139481059
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3,9-diphenylcarbazole
CID 146572715
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-2,9-diphenylcarbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-3,9-diphenylcarbazole
CID 158650135
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146491338
5-[3-[4-(2-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
CID 139303805
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155153308
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6,9-triphenylcarbazole
CID 118299164

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The IUPAC name of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole (CID 118299232) is 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole.
What is the SMILES notation for 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The canonical SMILES for 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2c(-c4cc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)sc5s4)cccc2n3-c2ccccc2)cc1.
What is the InChIKey of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
The InChIKey is BUIMWDCBAFNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S2/c1-5-14-29(15-6-1)32-24-25-37-36(26-32)41-35(22-13-23-38(41)49(37)34-20-11-4-12-21-34)39-27-33-28-40(51-45(33)50-39)44-47-42(30-16-7-2-8-17-30)46-43(48-44)31-18-9-3-10-19-31/h1-28H.
What are the key properties of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole?
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole has a molecular weight of 688.88 g/mol, XLogP of 12.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)thieno[2,3-b]thiophen-2-yl]-3,9-diphenylcarbazole is sourced from PubChem (CID 118299232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).