3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline

C86H90N4O10 — CID 102161060

IUPAC3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline
SMILESCCCCCCCCCCOc1cc(C#Cc2cc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3nc2-c2c(OC)cccc2OC)c(OCCCCCCCCCC)cc1C#Cc1cc2ccc3ccc(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC
InChIInChI=1S/C86H90N4O10/c1-11-13-15-17-19-21-23-25-51-99-75-55-60(42-46-62-54-64-44-40-58-48-50-66(78-69(93-5)33-28-34-70(78)94-6)88-84(58)86(64)90-82(62)80-73(97-9)37-30-38-74(80)98-10)76(100-52-26-24-22-20-18-16-14-12-2)56-59(75)41-45-61-53-63-43-39-57-47-49-65(77-67(91-3)31-27-32-68(77)92-4)87-83(57)85(63)89-81(61)79-71(95-7)35-29-36-72(79)96-8/h27-40,43-44,47-50,53-56H,11-26,51-52H2,1-10H3
InChIKeyAHAVNUHEQWJQJH-UHFFFAOYSA-N
MW1339.68 g/mol
LogP20.45
Rot. Bonds32

About 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline

3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline (PubChem CID 102161060) has the molecular formula C86H90N4O10 and a molecular weight of 1339.68 g/mol. Its IUPAC name is 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline
PubChem CID102161060
Molecular FormulaC86H90N4O10
Molecular Weight1339.68 g/mol
Exact Mass1338.67
IUPAC Name3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline
SMILESCCCCCCCCCCOc1cc(C#Cc2cc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3nc2-c2c(OC)cccc2OC)c(OCCCCCCCCCC)cc1C#Cc1cc2ccc3ccc(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC
InChIInChI=1S/C86H90N4O10/c1-11-13-15-17-19-21-23-25-51-99-75-55-60(42-46-62-54-64-44-40-58-48-50-66(78-69(93-5)33-28-34-70(78)94-6)88-84(58)86(64)90-82(62)80-73(97-9)37-30-38-74(80)98-10)76(100-52-26-24-22-20-18-16-14-12-2)56-59(75)41-45-61-53-63-43-39-57-47-49-65(77-67(91-3)31-27-32-68(77)92-4)87-83(57)85(63)89-81(61)79-71(95-7)35-29-36-72(79)96-8/h27-40,43-44,47-50,53-56H,11-26,51-52H2,1-10H3
InChIKeyAHAVNUHEQWJQJH-UHFFFAOYSA-N
XLogP20.45
TPSA143.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.68
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The IUPAC name of 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline (CID 102161060) is 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline.
What is the SMILES notation for 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The canonical SMILES for 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline is CCCCCCCCCCOc1cc(C#Cc2cc3ccc4ccc(-c5c(OC)cccc5OC)nc4c3nc2-c2c(OC)cccc2OC)c(OCCCCCCCCCC)cc1C#Cc1cc2ccc3ccc(-c4c(OC)cccc4OC)nc3c2nc1-c1c(OC)cccc1OC.
What is the InChIKey of 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline?
The InChIKey is AHAVNUHEQWJQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H90N4O10/c1-11-13-15-17-19-21-23-25-51-99-75-55-60(42-46-62-54-64-44-40-58-48-50-66(78-69(93-5)33-28-34-70(78)94-6)88-84(58)86(64)90-82(62)80-73(97-9)37-30-38-74(80)98-10)76(100-52-26-24-22-20-18-16-14-12-2)56-59(75)41-45-61-53-63-43-39-57-47-49-65(77-67(91-3)31-27-32-68(77)92-4)87-83(57)85(63)89-81(61)79-71(95-7)35-29-36-72(79)96-8/h27-40,43-44,47-50,53-56H,11-26,51-52H2,1-10H3.
What are the key properties of 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline?
3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline has a molecular weight of 1339.68 g/mol, XLogP of 20.45, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,5-didecoxyphenyl]ethynyl]-2,9-bis(2,6-dimethoxyphenyl)-1,10-phenanthroline is sourced from PubChem (CID 102161060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).