[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol

C58H40N2O2 — CID 153299308

IUPAC[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
SMILESCOC1=Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5C=C(CO)c5ccccc54)cn3)nc2)c2ccccc21
InChIInChI=1S/C58H40N2O2/c1-62-56-37-44-21-9-13-25-51(44)58(53-27-15-11-23-49(53)56,35-33-42-18-6-3-7-19-42)47-29-31-55(60-39-47)54-30-28-46(38-59-54)57(34-32-41-16-4-2-5-17-41)50-24-12-8-20-43(50)36-45(40-61)48-22-10-14-26-52(48)57/h2-31,36-39,61H,40H2,1H3
InChIKeyZMAKRQKUMFHWIX-UHFFFAOYSA-N
MW796.97 g/mol
LogP11.22
Rot. Bonds5

About [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol

[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol (PubChem CID 153299308) has the molecular formula C58H40N2O2 and a molecular weight of 796.97 g/mol. Its IUPAC name is [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol.

Molecular Properties

Compound Name[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
PubChem CID153299308
Molecular FormulaC58H40N2O2
Molecular Weight796.97 g/mol
Exact Mass796.31
IUPAC Name[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
SMILESCOC1=Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5C=C(CO)c5ccccc54)cn3)nc2)c2ccccc21
InChIInChI=1S/C58H40N2O2/c1-62-56-37-44-21-9-13-25-51(44)58(53-27-15-11-23-49(53)56,35-33-42-18-6-3-7-19-42)47-29-31-55(60-39-47)54-30-28-46(38-59-54)57(34-32-41-16-4-2-5-17-41)50-24-12-8-20-43(50)36-45(40-61)48-22-10-14-26-52(48)57/h2-31,36-39,61H,40H2,1H3
InChIKeyZMAKRQKUMFHWIX-UHFFFAOYSA-N
XLogP11.22
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol with MolForge

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Related Compounds

5-[9-(2-phenylethynyl)xanthen-9-yl]-2-[5-[9-(2-phenylethynyl)xanthen-9-yl]-2-pyridinyl]pyridine
CID 153299294
5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine
CID 153299286
5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
CID 153468051
9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
CID 153299284
4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
CID 146504426
2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 153299282
9-[4-[4-[10,10-dioxo-9-(2-phenylethynyl)thioxanthen-9-yl]phenyl]phenyl]-9-(2-phenylethynyl)thioxanthene 10,10-dioxide;ethanol;methoxymethane;10-[4-[4-[10-oxo-9-(2-phenylethynyl)anthracen-9-yl]phenyl]phenyl]-10-(2-phenylethynyl)anthracen-9-one;5-(2-phenylethynyl)-5-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]phenyl]indeno[1,2-b]pyridine;5-(2-phenylethynyl)-5-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]phenyl]indeno[1,2-c]pyridine;5-(2-phenylethynyl)-5-[4-[4-[5-(2-phenylethynyl)indeno[1,2-b]pyridin-5-yl]phenyl]phenyl]indeno[1,2-b]pyridine;5-(2-phenylethynyl)-5-[4-[4-[5-(2-phenylethynyl)indeno[1,2-c]pyridin-5-yl]phenyl]phenyl]indeno[1,2-c]pyridine;dodecakis(prop-1-yne)
CID 160839528
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-[4-(2-phenylethynyl)phenyl]fluoren-9-yl]phenoxy]ethanol
CID 171457332
9-(3-methoxyprop-1-ynyl)-9-phenylfluorene
CID 153435964
9-butoxy-9-(2-phenylethynyl)fluorene
CID 153436010
9,9-bis[4-(2-methylprop-2-enoxy)phenyl]fluorene
CID 18704292
9-(4-ethoxyphenyl)-9-(4-methoxyphenyl)fluorene
CID 21037516

Frequently Asked Questions

What is the IUPAC name of [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol?
The IUPAC name of [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol (CID 153299308) is [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol.
What is the SMILES notation for [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol?
The canonical SMILES for [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol is COC1=Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(-c3ccc(C4(C#Cc5ccccc5)c5ccccc5C=C(CO)c5ccccc54)cn3)nc2)c2ccccc21.
What is the InChIKey of [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol?
The InChIKey is ZMAKRQKUMFHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O2/c1-62-56-37-44-21-9-13-25-51(44)58(53-27-15-11-23-49(53)56,35-33-42-18-6-3-7-19-42)47-29-31-55(60-39-47)54-30-28-46(38-59-54)57(34-32-41-16-4-2-5-17-41)50-24-12-8-20-43(50)36-45(40-61)48-22-10-14-26-52(48)57/h2-31,36-39,61H,40H2,1H3.
What are the key properties of [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol?
[2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol has a molecular weight of 796.97 g/mol, XLogP of 11.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[5-[9-methoxy-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-2-pyridinyl]-3-pyridinyl]-2-(2-phenylethynyl)-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol is sourced from PubChem (CID 153299308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).