(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine

C39H29N3OSi — CID 155655479

IUPAC(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C(=C)c1cc(-c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H29N3OSi/c1-28(15-14-26-40)33-27-34(29-16-5-2-6-17-29)42-39(41-33)32-22-13-25-37-38(32)43-35-23-11-12-24-36(35)44(37,30-18-7-3-8-19-30)31-20-9-4-10-21-31/h2-27,40H,1H2/b15-14-,40-26+
InChIKeyFQJQLMHZNBIVGP-SCNYHGTMSA-N
MW583.77 g/mol
LogP6.51
Rot. Bonds7

About (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine

(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine (PubChem CID 155655479) has the molecular formula C39H29N3OSi and a molecular weight of 583.77 g/mol. Its IUPAC name is (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine
PubChem CID155655479
Molecular FormulaC39H29N3OSi
Molecular Weight583.77 g/mol
Exact Mass583.21
IUPAC Name(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C(=C)c1cc(-c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H29N3OSi/c1-28(15-14-26-40)33-27-34(29-16-5-2-6-17-29)42-39(41-33)32-22-13-25-37-38(32)43-35-23-11-12-24-36(35)44(37,30-18-7-3-8-19-30)31-20-9-4-10-21-31/h2-27,40H,1H2/b15-14-,40-26+
InChIKeyFQJQLMHZNBIVGP-SCNYHGTMSA-N
XLogP6.51
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-(2-methylphenyl)pyrimidine);bis(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-phenylpyrimidine)
CID 165014944
2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine
CID 155622054
2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazine
CID 155650366
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 123565819
4-(2,6-dimethylphenyl)-2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-(9,9-diphenylxanthen-4-yl)pyridine
CID 155650594
2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 155787059
2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
CID 146497769
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 140872024
5',5'-diphenyl-N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzoxasiline-10,10'-silanthrene]-4-amine
CID 148942158
2-phenyl-4,6-bis[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-1,3,5-triazine
CID 176643494
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388366
4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-phenylpyrimidine;4,6-bis(9,9-diphenylxanthen-4-yl)-2-phenylpyrimidine;[3-[2-(2,6-dimethylphenyl)-6-(3-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]-triphenylsilane;2-(2,4,6-trimethylphenyl)-4,6-bis(3-tritylphenyl)pyrimidine;triphenyl-[3-[2-(2,4,6-trimethylphenyl)-6-(3-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane
CID 165102783

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine (CID 155655479) is (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine is [H]/N=C/C=C\C(=C)c1cc(-c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine?
The InChIKey is FQJQLMHZNBIVGP-SCNYHGTMSA-N. The full InChI is InChI=1S/C39H29N3OSi/c1-28(15-14-26-40)33-27-34(29-16-5-2-6-17-29)42-39(41-33)32-22-13-25-37-38(32)43-35-23-11-12-24-36(35)44(37,30-18-7-3-8-19-30)31-20-9-4-10-21-31/h2-27,40H,1H2/b15-14-,40-26+.
What are the key properties of (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine?
(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine has a molecular weight of 583.77 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 155655479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).