3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol

C55H30BF10N9O3 — CID 177453052

IUPAC3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4c(F)c(F)c(OCc5cn(-c6c(F)c(F)c(/C(=C7/C=CC=N7)c7cccn7B(F)F)c(F)c6F)nn5)c(F)c4F)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C55H30BF10N9O3/c57-46-45(43(32-9-3-19-67-32)39-10-4-20-74(39)56(65)66)47(58)51(62)54(50(46)61)75-23-27(72-73-75)24-78-55-52(63)48(59)44(49(60)53(55)64)42-37-17-15-35(70-37)40(25-5-1-7-28(76)21-25)33-13-11-30(68-33)31-12-14-34(69-31)41(36-16-18-38(42)71-36)26-6-2-8-29(77)22-26/h1-23,68-70,76-77H,24H2/b31-30-,40-33-,40-35-,41-34-,41-36-,42-37+,42-38+,43-32-
InChIKeyKVDQINGJFQHSEN-OZNVDIIOSA-N
MW1065.70 g/mol
LogP13.35
Rot. Bonds10

About 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol

3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol (PubChem CID 177453052) has the molecular formula C55H30BF10N9O3 and a molecular weight of 1065.70 g/mol. Its IUPAC name is 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol.

Molecular Properties

Compound Name3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol
PubChem CID177453052
Molecular FormulaC55H30BF10N9O3
Molecular Weight1065.70 g/mol
Exact Mass1065.24
IUPAC Name3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4c(F)c(F)c(OCc5cn(-c6c(F)c(F)c(/C(=C7/C=CC=N7)c7cccn7B(F)F)c(F)c6F)nn5)c(F)c4F)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C55H30BF10N9O3/c57-46-45(43(32-9-3-19-67-32)39-10-4-20-74(39)56(65)66)47(58)51(62)54(50(46)61)75-23-27(72-73-75)24-78-55-52(63)48(59)44(49(60)53(55)64)42-37-17-15-35(70-37)40(25-5-1-7-28(76)21-25)33-13-11-30(68-33)31-12-14-34(69-31)41(36-16-18-38(42)71-36)26-6-2-8-29(77)22-26/h1-23,68-70,76-77H,24H2/b31-30-,40-33-,40-35-,41-34-,41-36-,42-37+,42-38+,43-32-
InChIKeyKVDQINGJFQHSEN-OZNVDIIOSA-N
XLogP13.35
TPSA157.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.70
LogP ≤ 513.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol?
The IUPAC name of 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol (CID 177453052) is 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol.
What is the SMILES notation for 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol?
The canonical SMILES for 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol is Oc1cccc(-c2c3nc(c(-c4c(F)c(F)c(OCc5cn(-c6c(F)c(F)c(/C(=C7/C=CC=N7)c7cccn7B(F)F)c(F)c6F)nn5)c(F)c4F)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c1.
What is the InChIKey of 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol?
The InChIKey is KVDQINGJFQHSEN-OZNVDIIOSA-N. The full InChI is InChI=1S/C55H30BF10N9O3/c57-46-45(43(32-9-3-19-67-32)39-10-4-20-74(39)56(65)66)47(58)51(62)54(50(46)61)75-23-27(72-73-75)24-78-55-52(63)48(59)44(49(60)53(55)64)42-37-17-15-35(70-37)40(25-5-1-7-28(76)21-25)33-13-11-30(68-33)31-12-14-34(69-31)41(36-16-18-38(42)71-36)26-6-2-8-29(77)22-26/h1-23,68-70,76-77H,24H2/b31-30-,40-33-,40-35-,41-34-,41-36-,42-37+,42-38+,43-32-.
What are the key properties of 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol?
3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol has a molecular weight of 1065.70 g/mol, XLogP of 13.35, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[4-[[1-[4-[(E)-(1-difluoroboranylpyrrol-2-yl)-pyrrol-2-ylidenemethyl]-2,3,5,6-tetrafluorophenyl]triazol-4-yl]methoxy]-2,3,5,6-tetrafluorophenyl]-15-(3-hydroxyphenyl)-23,24-dihydro-21H-corrin-5-yl]phenol is sourced from PubChem (CID 177453052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).