1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene

C80H82O4 — CID 102054330

IUPAC1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
SMILESCCCCCCOc1ccc2cc(-c3cc(-c4ccc5cc(OCCCCCC)ccc5c4)c4ccc5c(-c6ccc7cc(OCCCCCC)ccc7c6)cc(-c6ccc7cc(OCCCCCC)ccc7c6)c6ccc3c4c65)ccc2c1
InChIInChI=1S/C80H82O4/c1-5-9-13-17-41-81-67-33-29-55-45-63(25-21-59(55)49-67)75-53-76(64-26-22-60-50-68(34-30-56(60)46-64)82-42-18-14-10-6-2)72-39-40-74-78(66-28-24-62-52-70(36-32-58(62)48-66)84-44-20-16-12-8-4)54-77(73-38-37-71(75)79(72)80(73)74)65-27-23-61-51-69(35-31-57(61)47-65)83-43-19-15-11-7-3/h21-40,45-54H,5-20,41-44H2,1-4H3
InChIKeySZWXFNNEUNJUDA-UHFFFAOYSA-N
MW1107.53 g/mol
LogP23.70
Rot. Bonds28

About 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene

1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene (PubChem CID 102054330) has the molecular formula C80H82O4 and a molecular weight of 1107.53 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene.

Molecular Properties

Compound Name1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
PubChem CID102054330
Molecular FormulaC80H82O4
Molecular Weight1107.53 g/mol
Exact Mass1106.62
IUPAC Name1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
SMILESCCCCCCOc1ccc2cc(-c3cc(-c4ccc5cc(OCCCCCC)ccc5c4)c4ccc5c(-c6ccc7cc(OCCCCCC)ccc7c6)cc(-c6ccc7cc(OCCCCCC)ccc7c6)c6ccc3c4c65)ccc2c1
InChIInChI=1S/C80H82O4/c1-5-9-13-17-41-81-67-33-29-55-45-63(25-21-59(55)49-67)75-53-76(64-26-22-60-50-68(34-30-56(60)46-64)82-42-18-14-10-6-2)72-39-40-74-78(66-28-24-62-52-70(36-32-58(62)48-66)84-44-20-16-12-8-4)54-77(73-38-37-71(75)79(72)80(73)74)65-27-23-61-51-69(35-31-57(61)47-65)83-43-19-15-11-7-3/h21-40,45-54H,5-20,41-44H2,1-4H3
InChIKeySZWXFNNEUNJUDA-UHFFFAOYSA-N
XLogP23.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.53
LogP ≤ 523.70
H-Bond Donors ≤ 50
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

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367
4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
CID 87769794
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970086

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene?
The IUPAC name of 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene (CID 102054330) is 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene.
What is the SMILES notation for 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene?
The canonical SMILES for 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene is CCCCCCOc1ccc2cc(-c3cc(-c4ccc5cc(OCCCCCC)ccc5c4)c4ccc5c(-c6ccc7cc(OCCCCCC)ccc7c6)cc(-c6ccc7cc(OCCCCCC)ccc7c6)c6ccc3c4c65)ccc2c1.
What is the InChIKey of 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene?
The InChIKey is SZWXFNNEUNJUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82O4/c1-5-9-13-17-41-81-67-33-29-55-45-63(25-21-59(55)49-67)75-53-76(64-26-22-60-50-68(34-30-56(60)46-64)82-42-18-14-10-6-2)72-39-40-74-78(66-28-24-62-52-70(36-32-58(62)48-66)84-44-20-16-12-8-4)54-77(73-38-37-71(75)79(72)80(73)74)65-27-23-61-51-69(35-31-57(61)47-65)83-43-19-15-11-7-3/h21-40,45-54H,5-20,41-44H2,1-4H3.
What are the key properties of 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene?
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene has a molecular weight of 1107.53 g/mol, XLogP of 23.70, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene is sourced from PubChem (CID 102054330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).