1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide

C76H126N4O4 — CID 102360189

IUPAC1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCC)c2ccc3c(C(=O)NCCCCCCCCCCCCCC)cc(C(=O)NCCCCCCCCCCCCCC)c4ccc1c2c43
InChIInChI=1S/C76H126N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-77-73(81)67-61-68(74(82)78-58-50-46-42-38-34-30-26-22-18-14-10-6-2)64-55-56-66-70(76(84)80-60-52-48-44-40-36-32-28-24-20-16-12-8-4)62-69(65-54-53-63(67)71(64)72(65)66)75(83)79-59-51-47-43-39-35-31-27-23-19-15-11-7-3/h53-56,61-62H,5-52,57-60H2,1-4H3,(H,77,81)(H,78,82)(H,79,83)(H,80,84)
InChIKeyFHGQTCYRZQOHEC-UHFFFAOYSA-N
MW1159.87 g/mol
LogP22.31
Rot. Bonds56

About 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide

1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide (PubChem CID 102360189) has the molecular formula C76H126N4O4 and a molecular weight of 1159.87 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
PubChem CID102360189
Molecular FormulaC76H126N4O4
Molecular Weight1159.87 g/mol
Exact Mass1158.98
IUPAC Name1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
SMILESCCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCC)c2ccc3c(C(=O)NCCCCCCCCCCCCCC)cc(C(=O)NCCCCCCCCCCCCCC)c4ccc1c2c43
InChIInChI=1S/C76H126N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-77-73(81)67-61-68(74(82)78-58-50-46-42-38-34-30-26-22-18-14-10-6-2)64-55-56-66-70(76(84)80-60-52-48-44-40-36-32-28-24-20-16-12-8-4)62-69(65-54-53-63(67)71(64)72(65)66)75(83)79-59-51-47-43-39-35-31-27-23-19-15-11-7-3/h53-56,61-62H,5-52,57-60H2,1-4H3,(H,77,81)(H,78,82)(H,79,83)(H,80,84)
InChIKeyFHGQTCYRZQOHEC-UHFFFAOYSA-N
XLogP22.31
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.87
LogP ≤ 522.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
N-hexylpyrene-1-carboxamide
CID 15111775
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-chloro-N-undecylbenzamide
CID 3373978
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
2,5-difluoro-N-undecylbenzamide
CID 91717430

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide?
The IUPAC name of 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide (CID 102360189) is 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide is CCCCCCCCCCCCCCNC(=O)c1cc(C(=O)NCCCCCCCCCCCCCC)c2ccc3c(C(=O)NCCCCCCCCCCCCCC)cc(C(=O)NCCCCCCCCCCCCCC)c4ccc1c2c43.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide?
The InChIKey is FHGQTCYRZQOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H126N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-77-73(81)67-61-68(74(82)78-58-50-46-42-38-34-30-26-22-18-14-10-6-2)64-55-56-66-70(76(84)80-60-52-48-44-40-36-32-28-24-20-16-12-8-4)62-69(65-54-53-63(67)71(64)72(65)66)75(83)79-59-51-47-43-39-35-31-27-23-19-15-11-7-3/h53-56,61-62H,5-52,57-60H2,1-4H3,(H,77,81)(H,78,82)(H,79,83)(H,80,84).
What are the key properties of 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide?
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide has a molecular weight of 1159.87 g/mol, XLogP of 22.31, 56 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide is sourced from PubChem (CID 102360189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).