1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine

C56H54N12S8 — CID 176876883

IUPAC1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine
SMILESCCc1ncsc1N(c1scnc1CC)c1cc(N(c2scnc2CC)c2scnc2CC)c2ccc3c(N(c4scnc4CC)c4scnc4CC)cc(N(c4scnc4CC)c4scnc4CC)c4ccc1c2c43
InChIInChI=1S/C56H54N12S8/c1-9-35-49(69-23-57-35)65(50-36(10-2)58-24-70-50)43-21-44(66(51-37(11-3)59-25-71-51)52-38(12-4)60-26-72-52)32-19-20-34-46(68(55-41(15-7)63-29-75-55)56-42(16-8)64-30-76-56)22-45(33-18-17-31(43)47(32)48(33)34)67(53-39(13-5)61-27-73-53)54-40(14-6)62-28-74-54/h17-30H,9-16H2,1-8H3
InChIKeySOWMHWHAWOADQO-UHFFFAOYSA-N
MW1151.67 g/mol
LogP18.61
Rot. Bonds20

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876883) has the molecular formula C56H54N12S8 and a molecular weight of 1151.67 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine
PubChem CID176876883
Molecular FormulaC56H54N12S8
Molecular Weight1151.67 g/mol
Exact Mass1150.24
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine
SMILESCCc1ncsc1N(c1scnc1CC)c1cc(N(c2scnc2CC)c2scnc2CC)c2ccc3c(N(c4scnc4CC)c4scnc4CC)cc(N(c4scnc4CC)c4scnc4CC)c4ccc1c2c43
InChIInChI=1S/C56H54N12S8/c1-9-35-49(69-23-57-35)65(50-36(10-2)58-24-70-50)43-21-44(66(51-37(11-3)59-25-71-51)52-38(12-4)60-26-72-52)32-19-20-34-46(68(55-41(15-7)63-29-75-55)56-42(16-8)64-30-76-56)22-45(33-18-17-31(43)47(32)48(33)34)67(53-39(13-5)61-27-73-53)54-40(14-6)62-28-74-54/h17-30H,9-16H2,1-8H3
InChIKeySOWMHWHAWOADQO-UHFFFAOYSA-N
XLogP18.61
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.67
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine with MolForge

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Related Compounds

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CID 176881349
1-N,3-N,6-N,8-N-tetrakis(4-ethyl-1,3-oxazol-5-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876637
1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876536
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876833
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine
CID 176876426
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876866
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876925
4-ethyl-5-methyl-1,3-thiazole;methanamine
CID 142407721
1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876977
1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine
CID 59309194
1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876604

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine (CID 176876883) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine is CCc1ncsc1N(c1scnc1CC)c1cc(N(c2scnc2CC)c2scnc2CC)c2ccc3c(N(c4scnc4CC)c4scnc4CC)cc(N(c4scnc4CC)c4scnc4CC)c4ccc1c2c43.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is SOWMHWHAWOADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N12S8/c1-9-35-49(69-23-57-35)65(50-36(10-2)58-24-70-50)43-21-44(66(51-37(11-3)59-25-71-51)52-38(12-4)60-26-72-52)32-19-20-34-46(68(55-41(15-7)63-29-75-55)56-42(16-8)64-30-76-56)22-45(33-18-17-31(43)47(32)48(33)34)67(53-39(13-5)61-27-73-53)54-40(14-6)62-28-74-54/h17-30H,9-16H2,1-8H3.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1151.67 g/mol, XLogP of 18.61, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,3-thiazol-5-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).