(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine

C37H30BF2N3O3 — CID 11721424

IUPAC(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c(/N=C3\N=C(c4cc(OC)ccc4OC)C=C3c3ccccc3)n(B(F)F)c1-2
InChIInChI=1S/C37H30BF2N3O3/c1-44-26-15-18-28-25(20-26)14-17-29-34(24-12-8-5-9-13-24)37(43(35(28)29)38(39)40)42-36-30(23-10-6-4-7-11-23)22-32(41-36)31-21-27(45-2)16-19-33(31)46-3/h4-13,15-16,18-22H,14,17H2,1-3H3/b42-36-
InChIKeyURRLIMNSEQVSCO-HCXVLTECSA-N
MW613.47 g/mol
LogP8.34
Rot. Bonds8

About (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine

(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine (PubChem CID 11721424) has the molecular formula C37H30BF2N3O3 and a molecular weight of 613.47 g/mol. Its IUPAC name is (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine.

Molecular Properties

Compound Name(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine
PubChem CID11721424
Molecular FormulaC37H30BF2N3O3
Molecular Weight613.47 g/mol
Exact Mass613.23
IUPAC Name(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c(/N=C3\N=C(c4cc(OC)ccc4OC)C=C3c3ccccc3)n(B(F)F)c1-2
InChIInChI=1S/C37H30BF2N3O3/c1-44-26-15-18-28-25(20-26)14-17-29-34(24-12-8-5-9-13-24)37(43(35(28)29)38(39)40)42-36-30(23-10-6-4-7-11-23)22-32(41-36)31-21-27(45-2)16-19-33(31)46-3/h4-13,15-16,18-22H,14,17H2,1-3H3/b42-36-
InChIKeyURRLIMNSEQVSCO-HCXVLTECSA-N
XLogP8.34
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine?
The IUPAC name of (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine (CID 11721424) is (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine.
What is the SMILES notation for (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine?
The canonical SMILES for (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine is COc1ccc2c(c1)CCc1c(-c3ccccc3)c(/N=C3\N=C(c4cc(OC)ccc4OC)C=C3c3ccccc3)n(B(F)F)c1-2.
What is the InChIKey of (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine?
The InChIKey is URRLIMNSEQVSCO-HCXVLTECSA-N. The full InChI is InChI=1S/C37H30BF2N3O3/c1-44-26-15-18-28-25(20-26)14-17-29-34(24-12-8-5-9-13-24)37(43(35(28)29)38(39)40)42-36-30(23-10-6-4-7-11-23)22-32(41-36)31-21-27(45-2)16-19-33(31)46-3/h4-13,15-16,18-22H,14,17H2,1-3H3/b42-36-.
What are the key properties of (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine?
(Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine has a molecular weight of 613.47 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-difluoroboranyl-7-methoxy-3-phenyl-4,5-dihydrobenzo[g]indol-2-yl)-5-(2,5-dimethoxyphenyl)-3-phenylpyrrol-2-imine is sourced from PubChem (CID 11721424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).