(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one

C35H19BF2N2O2 — CID 139262274

IUPAC(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1[nH]cc2c3ccc4ccc5ccc6ccc(c12)c1c6c5c4c31)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C35H19BF2N2O2/c37-36(38)42-28(16-27(41)26-15-14-25(40-26)18-4-2-1-3-5-18)35-32-23-13-11-21-9-7-19-6-8-20-10-12-22(24(32)17-39-35)33-30(20)29(19)31(21)34(23)33/h1-17,39-40H/b28-16-
InChIKeyYBQPQWWYHVGDJG-NTFVMDSBSA-N
MW548.36 g/mol
LogP9.41
Rot. Bonds6

About (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one

(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 139262274) has the molecular formula C35H19BF2N2O2 and a molecular weight of 548.36 g/mol. Its IUPAC name is (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID139262274
Molecular FormulaC35H19BF2N2O2
Molecular Weight548.36 g/mol
Exact Mass548.15
IUPAC Name(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1[nH]cc2c3ccc4ccc5ccc6ccc(c12)c1c6c5c4c31)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C35H19BF2N2O2/c37-36(38)42-28(16-27(41)26-15-14-25(40-26)18-4-2-1-3-5-18)35-32-23-13-11-21-9-7-19-6-8-20-10-12-22(24(32)17-39-35)33-30(20)29(19)31(21)34(23)33/h1-17,39-40H/b28-16-
InChIKeyYBQPQWWYHVGDJG-NTFVMDSBSA-N
XLogP9.41
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Analyze (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

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(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
CID 59912313
CID 59912313
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
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CID 99774230
4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
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CID 119497081

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one (CID 139262274) is (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C(\OB(F)F)c1[nH]cc2c3ccc4ccc5ccc6ccc(c12)c1c6c5c4c31)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is YBQPQWWYHVGDJG-NTFVMDSBSA-N. The full InChI is InChI=1S/C35H19BF2N2O2/c37-36(38)42-28(16-27(41)26-15-14-25(40-26)18-4-2-1-3-5-18)35-32-23-13-11-21-9-7-19-6-8-20-10-12-22(24(32)17-39-35)33-30(20)29(19)31(21)34(23)33/h1-17,39-40H/b28-16-.
What are the key properties of (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one?
(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 548.36 g/mol, XLogP of 9.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 139262274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).