buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine

C60H62N4O3 — CID 169103827

IUPACbuta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
SMILESC1=CC(c2ccc(N3CCCC3)cc2)(c2ccc(N3CCCC3)cc2)Oc2ccc3ccc4c(c3c21)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O4.C=CC(=C)O
InChIInChI=1S/C56H56N4O2.C4H6O/c1-2-34-57(33-1)46-19-11-42(12-20-46)55(43-13-21-47(22-14-43)58-35-3-4-36-58)31-29-50-52(61-55)27-9-41-10-28-53-51(54(41)50)30-32-56(62-53,44-15-23-48(24-16-44)59-37-5-6-38-59)45-17-25-49(26-18-45)60-39-7-8-40-60;1-3-4(2)5/h9-32H,1-8,33-40H2;3,5H,1-2H2
InChIKeyLDSYXTUINKFWGI-UHFFFAOYSA-N
MW887.18 g/mol
LogP13.18
Rot. Bonds9

About buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine

buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine (PubChem CID 169103827) has the molecular formula C60H62N4O3 and a molecular weight of 887.18 g/mol. Its IUPAC name is buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Namebuta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
PubChem CID169103827
Molecular FormulaC60H62N4O3
Molecular Weight887.18 g/mol
Exact Mass886.48
IUPAC Namebuta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
SMILESC1=CC(c2ccc(N3CCCC3)cc2)(c2ccc(N3CCCC3)cc2)Oc2ccc3ccc4c(c3c21)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O4.C=CC(=C)O
InChIInChI=1S/C56H56N4O2.C4H6O/c1-2-34-57(33-1)46-19-11-42(12-20-46)55(43-13-21-47(22-14-43)58-35-3-4-36-58)31-29-50-52(61-55)27-9-41-10-28-53-51(54(41)50)30-32-56(62-53,44-15-23-48(24-16-44)59-37-5-6-38-59)45-17-25-49(26-18-45)60-39-7-8-40-60;1-3-4(2)5/h9-32H,1-8,33-40H2;3,5H,1-2H2
InChIKeyLDSYXTUINKFWGI-UHFFFAOYSA-N
XLogP13.18
TPSA51.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.18
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine?
The IUPAC name of buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine (CID 169103827) is buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine.
What is the SMILES notation for buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine?
The canonical SMILES for buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine is C1=CC(c2ccc(N3CCCC3)cc2)(c2ccc(N3CCCC3)cc2)Oc2ccc3ccc4c(c3c21)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O4.C=CC(=C)O.
What is the InChIKey of buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine?
The InChIKey is LDSYXTUINKFWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N4O2.C4H6O/c1-2-34-57(33-1)46-19-11-42(12-20-46)55(43-13-21-47(22-14-43)58-35-3-4-36-58)31-29-50-52(61-55)27-9-41-10-28-53-51(54(41)50)30-32-56(62-53,44-15-23-48(24-16-44)59-37-5-6-38-59)45-17-25-49(26-18-45)60-39-7-8-40-60;1-3-4(2)5/h9-32H,1-8,33-40H2;3,5H,1-2H2.
What are the key properties of buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine?
buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine has a molecular weight of 887.18 g/mol, XLogP of 13.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine is sourced from PubChem (CID 169103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).