bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane

C100H70N6O2Si — CID 155602134

IUPACbis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane
SMILESCC1(C)c2ccccc2Oc2c(-c3cc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6cc(-c7cccc8c7Oc7ccccc7C8(C)C)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccn8)nc67)c5)c4)c4ccc5c(-c6ccccc6)cc(-c6ccccn6)nc5c4n3)cccc21
InChIInChI=1S/C100H70N6O2Si/c1-99(2)81-43-17-19-49-91(81)107-97-75(41-27-45-83(97)99)87-59-79(73-53-51-71-77(63-29-9-5-10-30-63)61-89(85-47-21-23-55-101-85)105-95(71)93(73)103-87)65-33-25-39-69(57-65)109(67-35-13-7-14-36-67,68-37-15-8-16-38-68)70-40-26-34-66(58-70)80-60-88(76-42-28-46-84-98(76)108-92-50-20-18-44-82(92)100(84,3)4)104-94-74(80)54-52-72-78(64-31-11-6-12-32-64)62-90(106-96(72)94)86-48-22-24-56-102-86/h5-62H,1-4H3
InChIKeyFVTPYIKOCHCIIR-UHFFFAOYSA-N
MW1415.79 g/mol
LogP22.25
Rot. Bonds12

About bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane

bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane (PubChem CID 155602134) has the molecular formula C100H70N6O2Si and a molecular weight of 1415.79 g/mol. Its IUPAC name is bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane.

Molecular Properties

Compound Namebis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane
PubChem CID155602134
Molecular FormulaC100H70N6O2Si
Molecular Weight1415.79 g/mol
Exact Mass1414.53
IUPAC Namebis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane
SMILESCC1(C)c2ccccc2Oc2c(-c3cc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6cc(-c7cccc8c7Oc7ccccc7C8(C)C)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccn8)nc67)c5)c4)c4ccc5c(-c6ccccc6)cc(-c6ccccn6)nc5c4n3)cccc21
InChIInChI=1S/C100H70N6O2Si/c1-99(2)81-43-17-19-49-91(81)107-97-75(41-27-45-83(97)99)87-59-79(73-53-51-71-77(63-29-9-5-10-30-63)61-89(85-47-21-23-55-101-85)105-95(71)93(73)103-87)65-33-25-39-69(57-65)109(67-35-13-7-14-36-67,68-37-15-8-16-38-68)70-40-26-34-66(58-70)80-60-88(76-42-28-46-84-98(76)108-92-50-20-18-44-82(92)100(84,3)4)104-94-74(80)54-52-72-78(64-31-11-6-12-32-64)62-90(106-96(72)94)86-48-22-24-56-102-86/h5-62H,1-4H3
InChIKeyFVTPYIKOCHCIIR-UHFFFAOYSA-N
XLogP22.25
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.79
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane?
The IUPAC name of bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane (CID 155602134) is bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane.
What is the SMILES notation for bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane?
The canonical SMILES for bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane is CC1(C)c2ccccc2Oc2c(-c3cc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c6cc(-c7cccc8c7Oc7ccccc7C8(C)C)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccn8)nc67)c5)c4)c4ccc5c(-c6ccccc6)cc(-c6ccccn6)nc5c4n3)cccc21.
What is the InChIKey of bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane?
The InChIKey is FVTPYIKOCHCIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H70N6O2Si/c1-99(2)81-43-17-19-49-91(81)107-97-75(41-27-45-83(97)99)87-59-79(73-53-51-71-77(63-29-9-5-10-30-63)61-89(85-47-21-23-55-101-85)105-95(71)93(73)103-87)65-33-25-39-69(57-65)109(67-35-13-7-14-36-67,68-37-15-8-16-38-68)70-40-26-34-66(58-70)80-60-88(76-42-28-46-84-98(76)108-92-50-20-18-44-82(92)100(84,3)4)104-94-74(80)54-52-72-78(64-31-11-6-12-32-64)62-90(106-96(72)94)86-48-22-24-56-102-86/h5-62H,1-4H3.
What are the key properties of bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane?
bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane has a molecular weight of 1415.79 g/mol, XLogP of 22.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(9,9-dimethylxanthen-4-yl)-7-phenyl-9-pyridin-2-yl-1,10-phenanthrolin-4-yl]phenyl]-diphenylsilane is sourced from PubChem (CID 155602134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).