5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

C84H117N9O6 — CID 102131455

IUPAC5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESCCCCCCCCOc1ccc2cc(-c3nnc4n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n43)ccc2c1OCCCCCCCC
InChIInChI=1S/C84H117N9O6/c1-7-13-19-25-31-37-55-94-73-52-46-64-61-67(43-49-70(64)76(73)97-58-40-34-28-22-16-10-4)79-85-88-82-91(79)83-89-86-80(68-44-50-71-65(62-68)47-53-74(95-56-38-32-26-20-14-8-2)77(71)98-59-41-35-29-23-17-11-5)93(83)84-90-87-81(92(82)84)69-45-51-72-66(63-69)48-54-75(96-57-39-33-27-21-15-9-3)78(72)99-60-42-36-30-24-18-12-6/h43-54,61-63H,7-42,55-60H2,1-6H3
InChIKeyCYVQFQXFTOCHGK-UHFFFAOYSA-N
MW1348.92 g/mol
LogP23.71
Rot. Bonds51

About 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (PubChem CID 102131455) has the molecular formula C84H117N9O6 and a molecular weight of 1348.92 g/mol. Its IUPAC name is 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.

Molecular Properties

Compound Name5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
PubChem CID102131455
Molecular FormulaC84H117N9O6
Molecular Weight1348.92 g/mol
Exact Mass1347.91
IUPAC Name5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESCCCCCCCCOc1ccc2cc(-c3nnc4n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n43)ccc2c1OCCCCCCCC
InChIInChI=1S/C84H117N9O6/c1-7-13-19-25-31-37-55-94-73-52-46-64-61-67(43-49-70(64)76(73)97-58-40-34-28-22-16-10-4)79-85-88-82-91(79)83-89-86-80(68-44-50-71-65(62-68)47-53-74(95-56-38-32-26-20-14-8-2)77(71)98-59-41-35-29-23-17-11-5)93(83)84-90-87-81(92(82)84)69-45-51-72-66(63-69)48-54-75(96-57-39-33-27-21-15-9-3)78(72)99-60-42-36-30-24-18-12-6/h43-54,61-63H,7-42,55-60H2,1-6H3
InChIKeyCYVQFQXFTOCHGK-UHFFFAOYSA-N
XLogP23.71
TPSA145.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.92
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The IUPAC name of 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (CID 102131455) is 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.
What is the SMILES notation for 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The canonical SMILES for 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is CCCCCCCCOc1ccc2cc(-c3nnc4n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n3c3nnc(-c5ccc6c(OCCCCCCCC)c(OCCCCCCCC)ccc6c5)n43)ccc2c1OCCCCCCCC.
What is the InChIKey of 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The InChIKey is CYVQFQXFTOCHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H117N9O6/c1-7-13-19-25-31-37-55-94-73-52-46-64-61-67(43-49-70(64)76(73)97-58-40-34-28-22-16-10-4)79-85-88-82-91(79)83-89-86-80(68-44-50-71-65(62-68)47-53-74(95-56-38-32-26-20-14-8-2)77(71)98-59-41-35-29-23-17-11-5)93(83)84-90-87-81(92(82)84)69-45-51-72-66(63-69)48-54-75(96-57-39-33-27-21-15-9-3)78(72)99-60-42-36-30-24-18-12-6/h43-54,61-63H,7-42,55-60H2,1-6H3.
What are the key properties of 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene has a molecular weight of 1348.92 g/mol, XLogP of 23.71, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(5,6-dioctoxynaphthalen-2-yl)-1,3,4,6,8,9,11,13,14-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is sourced from PubChem (CID 102131455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).