1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

C68H58N8 — CID 176881349

IUPAC1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
SMILESCCc1ncccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccnc2CC)c2ccc3c(N(c4ccccc4)c4cccnc4CC)cc(N(c4ccccc4)c4cccnc4CC)c4ccc1c2c43
InChIInChI=1S/C68H58N8/c1-5-55-59(33-21-41-69-55)73(47-25-13-9-14-26-47)63-45-64(74(48-27-15-10-16-28-48)60-34-22-42-70-56(60)6-2)52-39-40-54-66(76(50-31-19-12-20-32-50)62-36-24-44-72-58(62)8-4)46-65(53-38-37-51(63)67(52)68(53)54)75(49-29-17-11-18-30-49)61-35-23-43-71-57(61)7-3/h9-46H,5-8H2,1-4H3
InChIKeyYNXVTPHAGFMOGH-UHFFFAOYSA-N
MW987.27 g/mol
LogP18.29
Rot. Bonds16

About 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (PubChem CID 176881349) has the molecular formula C68H58N8 and a molecular weight of 987.27 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
PubChem CID176881349
Molecular FormulaC68H58N8
Molecular Weight987.27 g/mol
Exact Mass986.48
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
SMILESCCc1ncccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccnc2CC)c2ccc3c(N(c4ccccc4)c4cccnc4CC)cc(N(c4ccccc4)c4cccnc4CC)c4ccc1c2c43
InChIInChI=1S/C68H58N8/c1-5-55-59(33-21-41-69-55)73(47-25-13-9-14-26-47)63-45-64(74(48-27-15-10-16-28-48)60-34-22-42-70-56(60)6-2)52-39-40-54-66(76(50-31-19-12-20-32-50)62-36-24-44-72-58(62)8-4)46-65(53-38-37-51(63)67(52)68(53)54)75(49-29-17-11-18-30-49)61-35-23-43-71-57(61)7-3/h9-46H,5-8H2,1-4H3
InChIKeyYNXVTPHAGFMOGH-UHFFFAOYSA-N
XLogP18.29
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.27
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876488
3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
CID 176881463
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(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876925
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
3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 143848232
1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
CID 58383820
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,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
1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876612
1-N,6-N-bis(3-tert-butylphenyl)-3,8-diethyl-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 143848170

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (CID 176881349) is 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is CCc1ncccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccnc2CC)c2ccc3c(N(c4ccccc4)c4cccnc4CC)cc(N(c4ccccc4)c4cccnc4CC)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The InChIKey is YNXVTPHAGFMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58N8/c1-5-55-59(33-21-41-69-55)73(47-25-13-9-14-26-47)63-45-64(74(48-27-15-10-16-28-48)60-34-22-42-70-56(60)6-2)52-39-40-54-66(76(50-31-19-12-20-32-50)62-36-24-44-72-58(62)8-4)46-65(53-38-37-51(63)67(52)68(53)54)75(49-29-17-11-18-30-49)61-35-23-43-71-57(61)7-3/h9-46H,5-8H2,1-4H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine has a molecular weight of 987.27 g/mol, XLogP of 18.29, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176881349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).