9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene

C102H138O26 — CID 102522040

IUPAC9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene
SMILESCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC)COc1c(OCC(COCCOCCOCCOCCOCCOC)COCCOCCOCCOCCOCCOC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc12
InChIInChI=1S/C102H138O26/c1-103-35-39-107-43-47-111-51-55-115-59-63-119-67-71-123-77-83(78-124-72-68-120-64-60-116-56-52-112-48-44-108-40-36-104-2)81-127-101-99-75-95(93-27-23-91(24-28-93)89-19-15-87(16-20-89)85-11-7-5-8-12-85)31-33-97(99)98-34-32-96(94-29-25-92(26-30-94)90-21-17-88(18-22-90)86-13-9-6-10-14-86)76-100(98)102(101)128-82-84(79-125-73-69-121-65-61-117-57-53-113-49-45-109-41-37-105-3)80-126-74-70-122-66-62-118-58-54-114-50-46-110-42-38-106-4/h5-34,75-76,83-84H,35-74,77-82H2,1-4H3
InChIKeyQEWIURZBIDSISD-UHFFFAOYSA-N
MW1780.20 g/mol
LogP14.90
Rot. Bonds80

About 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene

9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene (PubChem CID 102522040) has the molecular formula C102H138O26 and a molecular weight of 1780.20 g/mol. Its IUPAC name is 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene.

Molecular Properties

Compound Name9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene
PubChem CID102522040
Molecular FormulaC102H138O26
Molecular Weight1780.20 g/mol
Exact Mass1778.95
IUPAC Name9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene
SMILESCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC)COc1c(OCC(COCCOCCOCCOCCOCCOC)COCCOCCOCCOCCOCCOC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc12
InChIInChI=1S/C102H138O26/c1-103-35-39-107-43-47-111-51-55-115-59-63-119-67-71-123-77-83(78-124-72-68-120-64-60-116-56-52-112-48-44-108-40-36-104-2)81-127-101-99-75-95(93-27-23-91(24-28-93)89-19-15-87(16-20-89)85-11-7-5-8-12-85)31-33-97(99)98-34-32-96(94-29-25-92(26-30-94)90-21-17-88(18-22-90)86-13-9-6-10-14-86)76-100(98)102(101)128-82-84(79-125-73-69-121-65-61-117-57-53-113-49-45-109-41-37-105-3)80-126-74-70-122-66-62-118-58-54-114-50-46-110-42-38-106-4/h5-34,75-76,83-84H,35-74,77-82H2,1-4H3
InChIKeyQEWIURZBIDSISD-UHFFFAOYSA-N
XLogP14.90
TPSA239.98 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds80
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001780.20
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene?
The IUPAC name of 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene (CID 102522040) is 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene.
What is the SMILES notation for 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene?
The canonical SMILES for 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene is COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC)COc1c(OCC(COCCOCCOCCOCCOCCOC)COCCOCCOCCOCCOCCOC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc12.
What is the InChIKey of 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene?
The InChIKey is QEWIURZBIDSISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H138O26/c1-103-35-39-107-43-47-111-51-55-115-59-63-119-67-71-123-77-83(78-124-72-68-120-64-60-116-56-52-112-48-44-108-40-36-104-2)81-127-101-99-75-95(93-27-23-91(24-28-93)89-19-15-87(16-20-89)85-11-7-5-8-12-85)31-33-97(99)98-34-32-96(94-29-25-92(26-30-94)90-21-17-88(18-22-90)86-13-9-6-10-14-86)76-100(98)102(101)128-82-84(79-125-73-69-121-65-61-117-57-53-113-49-45-109-41-37-105-3)80-126-74-70-122-66-62-118-58-54-114-50-46-110-42-38-106-4/h5-34,75-76,83-84H,35-74,77-82H2,1-4H3.
What are the key properties of 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene?
9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene has a molecular weight of 1780.20 g/mol, XLogP of 14.90, 80 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]propoxy]-2,7-bis[4-(4-phenylphenyl)phenyl]phenanthrene is sourced from PubChem (CID 102522040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).