(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

C41H39BN2O8 — CID 102196594

IUPAC(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCOc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OC)c(OC)c(OC)c4)[nH]3)[nH]2)cc(OC)c1OC
InChIInChI=1S/C41H39BN2O8/c1-46-36-21-26(22-37(47-2)40(36)50-5)30-17-19-32(43-30)34(45)25-35(52-42(28-13-9-7-10-14-28)29-15-11-8-12-16-29)33-20-18-31(44-33)27-23-38(48-3)41(51-6)39(24-27)49-4/h7-25,43-44H,1-6H3/b35-25-
InChIKeyOWWDDKVIQYCNEG-CKWSZQMZSA-N
MW698.58 g/mol
LogP6.77
Rot. Bonds15

About (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (PubChem CID 102196594) has the molecular formula C41H39BN2O8 and a molecular weight of 698.58 g/mol. Its IUPAC name is (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
PubChem CID102196594
Molecular FormulaC41H39BN2O8
Molecular Weight698.58 g/mol
Exact Mass698.28
IUPAC Name(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCOc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OC)c(OC)c(OC)c4)[nH]3)[nH]2)cc(OC)c1OC
InChIInChI=1S/C41H39BN2O8/c1-46-36-21-26(22-37(47-2)40(36)50-5)30-17-19-32(43-30)34(45)25-35(52-42(28-13-9-7-10-14-28)29-15-11-8-12-16-29)33-20-18-31(44-33)27-23-38(48-3)41(51-6)39(24-27)49-4/h7-25,43-44H,1-6H3/b35-25-
InChIKeyOWWDDKVIQYCNEG-CKWSZQMZSA-N
XLogP6.77
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.58
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
5-(2-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 22507236
2-methyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 82086470
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
5,6,7-trimethoxy-N-[1-(4-phenylphenyl)ethyl]-1H-indole-2-carboxamide
CID 43074909
1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
CID 102394420
1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
CID 139189346
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936
methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
CID 46262309
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031

Frequently Asked Questions

What is the IUPAC name of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (CID 102196594) is (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is COc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OC)c(OC)c(OC)c4)[nH]3)[nH]2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is OWWDDKVIQYCNEG-CKWSZQMZSA-N. The full InChI is InChI=1S/C41H39BN2O8/c1-46-36-21-26(22-37(47-2)40(36)50-5)30-17-19-32(43-30)34(45)25-35(52-42(28-13-9-7-10-14-28)29-15-11-8-12-16-29)33-20-18-31(44-33)27-23-38(48-3)41(51-6)39(24-27)49-4/h7-25,43-44H,1-6H3/b35-25-.
What are the key properties of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 698.58 g/mol, XLogP of 6.77, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 102196594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).