[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol

C73H50O4 — CID 25025007

IUPAC[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol
SMILESOC(c1cc2ccccc2c2ccccc12)(c1cc2ccccc2c2ccccc12)[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C73H50O4/c74-71(65-43-47-23-7-11-31-53(47)57-35-15-19-39-61(57)65,66-44-48-24-8-12-32-54(48)58-36-16-20-40-62(58)66)69-70(77-73(76-69,51-27-3-1-4-28-51)52-29-5-2-6-30-52)72(75,67-45-49-25-9-13-33-55(49)59-37-17-21-41-63(59)67)68-46-50-26-10-14-34-56(50)60-38-18-22-42-64(60)68/h1-46,69-70,74-75H/t69-,70-/m0/s1
InChIKeyNXIAGZHCPRITAW-LAZBEUIPSA-N
MW991.20 g/mol
LogP16.77
Rot. Bonds8

About [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol

[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol (PubChem CID 25025007) has the molecular formula C73H50O4 and a molecular weight of 991.20 g/mol. Its IUPAC name is [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol.

Molecular Properties

Compound Name[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol
PubChem CID25025007
Molecular FormulaC73H50O4
Molecular Weight991.20 g/mol
Exact Mass990.37
IUPAC Name[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol
SMILESOC(c1cc2ccccc2c2ccccc12)(c1cc2ccccc2c2ccccc12)[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C73H50O4/c74-71(65-43-47-23-7-11-31-53(47)57-35-15-19-39-61(57)65,66-44-48-24-8-12-32-54(48)58-36-16-20-40-62(58)66)69-70(77-73(76-69,51-27-3-1-4-28-51)52-29-5-2-6-30-52)72(75,67-45-49-25-9-13-33-55(49)59-37-17-21-41-63(59)67)68-46-50-26-10-14-34-56(50)60-38-18-22-42-64(60)68/h1-46,69-70,74-75H/t69-,70-/m0/s1
InChIKeyNXIAGZHCPRITAW-LAZBEUIPSA-N
XLogP16.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.20
LogP ≤ 516.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol?
The IUPAC name of [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol (CID 25025007) is [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol.
What is the SMILES notation for [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol?
The canonical SMILES for [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol is OC(c1cc2ccccc2c2ccccc12)(c1cc2ccccc2c2ccccc12)[C@H]1OC(c2ccccc2)(c2ccccc2)O[C@@H]1C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol?
The InChIKey is NXIAGZHCPRITAW-LAZBEUIPSA-N. The full InChI is InChI=1S/C73H50O4/c74-71(65-43-47-23-7-11-31-53(47)57-35-15-19-39-61(57)65,66-44-48-24-8-12-32-54(48)58-36-16-20-40-62(58)66)69-70(77-73(76-69,51-27-3-1-4-28-51)52-29-5-2-6-30-52)72(75,67-45-49-25-9-13-33-55(49)59-37-17-21-41-63(59)67)68-46-50-26-10-14-34-56(50)60-38-18-22-42-64(60)68/h1-46,69-70,74-75H/t69-,70-/m0/s1.
What are the key properties of [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol?
[(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol has a molecular weight of 991.20 g/mol, XLogP of 16.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[hydroxy-di(phenanthren-9-yl)methyl]-2,2-diphenyl-1,3-dioxolan-4-yl]-di(phenanthren-9-yl)methanol is sourced from PubChem (CID 25025007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).