ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine

C42H50BNO2 — CID 145334011

IUPACethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine
SMILESC=C/C=N/c1c(CCC)c2ccc(-c3cccc(-c4ccccc4B4OC(C)(C)C(C)(C)O4)c3)cc2c2ccccc12.CC.CC
InChIInChI=1S/C38H38BNO2.2C2H6/c1-7-14-32-31-22-21-27(25-34(31)30-18-9-10-19-33(30)36(32)40-23-8-2)26-15-13-16-28(24-26)29-17-11-12-20-35(29)39-41-37(3,4)38(5,6)42-39;2*1-2/h8-13,15-25H,2,7,14H2,1,3-6H3;2*1-2H3/b40-23+;;
InChIKeyLYXIEPCQEFEKGX-SCSZRBQDSA-N
MW611.68 g/mol
LogP11.52
Rot. Bonds7

About ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine

ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine (PubChem CID 145334011) has the molecular formula C42H50BNO2 and a molecular weight of 611.68 g/mol. Its IUPAC name is ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine.

Molecular Properties

Compound Nameethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine
PubChem CID145334011
Molecular FormulaC42H50BNO2
Molecular Weight611.68 g/mol
Exact Mass611.39
IUPAC Nameethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine
SMILESC=C/C=N/c1c(CCC)c2ccc(-c3cccc(-c4ccccc4B4OC(C)(C)C(C)(C)O4)c3)cc2c2ccccc12.CC.CC
InChIInChI=1S/C38H38BNO2.2C2H6/c1-7-14-32-31-22-21-27(25-34(31)30-18-9-10-19-33(30)36(32)40-23-8-2)26-15-13-16-28(24-26)29-17-11-12-20-35(29)39-41-37(3,4)38(5,6)42-39;2*1-2/h8-13,15-25H,2,7,14H2,1,3-6H3;2*1-2H3/b40-23+;;
InChIKeyLYXIEPCQEFEKGX-SCSZRBQDSA-N
XLogP11.52
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(10-aminophenanthren-9-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl fluoride
CID 144799251
1-phenyl-N-(3,4,9,10-tetramethylperylen-1-yl)methanimine
CID 155930613
1-(2,4,6-trimethylphenyl)-N-[1-[2-[(2,4,6-trimethylphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]methanimine
CID 12158777
1-[2-(2-phenyl-1H-inden-1-yl)naphthalen-1-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 23015743
1-phenanthren-9-yl-N-[1-[2-(phenanthren-9-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-yl]methanimine
CID 57701407
1-(2,6-dimethylphenyl)-N-[1-[2-[(2,6-dimethylphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]methanimine
CID 57701419
1-anthracen-9-yl-N-[1-[2-(anthracen-9-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-yl]methanimine
CID 57701434
N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine
CID 58085461
20-Ethyl-23-(3-methylbutyl)-14-(6-methyloctyl)-30-(3-methylpentyl)-17-pentan-2-yl-9-azaundecacyclo[19.16.0.02,18.03,35.04,16.05,13.06,34.08,12.024,37.027,36.028,33]heptatriaconta-1(21),2(18),3,5(13),6,8(12),9,14,16,19,22,24(37),25,27(36),28(33),29,31,34-octadecaene
CID 88930547
1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine
CID 89063897
N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine
CID 89182083
(2Z)-2-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]-N-(10-naphthalen-1-ylanthracen-9-yl)ethanimine
CID 118267426

Frequently Asked Questions

What is the IUPAC name of ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine?
The IUPAC name of ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine (CID 145334011) is ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine.
What is the SMILES notation for ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine?
The canonical SMILES for ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine is C=C/C=N/c1c(CCC)c2ccc(-c3cccc(-c4ccccc4B4OC(C)(C)C(C)(C)O4)c3)cc2c2ccccc12.CC.CC.
What is the InChIKey of ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine?
The InChIKey is LYXIEPCQEFEKGX-SCSZRBQDSA-N. The full InChI is InChI=1S/C38H38BNO2.2C2H6/c1-7-14-32-31-22-21-27(25-34(31)30-18-9-10-19-33(30)36(32)40-23-8-2)26-15-13-16-28(24-26)29-17-11-12-20-35(29)39-41-37(3,4)38(5,6)42-39;2*1-2/h8-13,15-25H,2,7,14H2,1,3-6H3;2*1-2H3/b40-23+;;.
What are the key properties of ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine?
ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine has a molecular weight of 611.68 g/mol, XLogP of 11.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[10-propyl-3-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthren-9-yl]prop-2-en-1-imine is sourced from PubChem (CID 145334011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).