N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane

C35H57BN4O2 — CID 142425123

IUPACN'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane
SMILESC=N/C(=N\C(=N/CC1/C=C\CC=CCC1)C(=C)/C=C\CN)c1ccccc1.CB1OC(C)(C)C(C)(C)O1.CC.CCC
InChIInChI=1S/C23H28N4.C7H15BO2.C3H8.C2H6/c1-19(12-11-17-24)22(26-18-20-13-7-4-3-5-8-14-20)27-23(25-2)21-15-9-6-10-16-21;1-6(2)7(3,4)10-8(5)9-6;1-3-2;1-2/h3-4,6,8-12,14-16,20H,1-2,5,7,13,17-18,24H2;1-5H3;3H2,1-2H3;1-2H3/b4-3?,12-11-,14-8-,26-22-,27-23-;;;
InChIKeyGXJNBEGEUFWUMN-FVJJSRPASA-N
MW576.68 g/mol
LogP8.67
Rot. Bonds6

About N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane

N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane (PubChem CID 142425123) has the molecular formula C35H57BN4O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane.

Molecular Properties

Compound NameN'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane
PubChem CID142425123
Molecular FormulaC35H57BN4O2
Molecular Weight576.68 g/mol
Exact Mass576.46
IUPAC NameN'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane
SMILESC=N/C(=N\C(=N/CC1/C=C\CC=CCC1)C(=C)/C=C\CN)c1ccccc1.CB1OC(C)(C)C(C)(C)O1.CC.CCC
InChIInChI=1S/C23H28N4.C7H15BO2.C3H8.C2H6/c1-19(12-11-17-24)22(26-18-20-13-7-4-3-5-8-14-20)27-23(25-2)21-15-9-6-10-16-21;1-6(2)7(3,4)10-8(5)9-6;1-3-2;1-2/h3-4,6,8-12,14-16,20H,1-2,5,7,13,17-18,24H2;1-5H3;3H2,1-2H3;1-2H3/b4-3?,12-11-,14-8-,26-22-,27-23-;;;
InChIKeyGXJNBEGEUFWUMN-FVJJSRPASA-N
XLogP8.67
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 58.67
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane?
The IUPAC name of N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane (CID 142425123) is N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane.
What is the SMILES notation for N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane?
The canonical SMILES for N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane is C=N/C(=N\C(=N/CC1/C=C\CC=CCC1)C(=C)/C=C\CN)c1ccccc1.CB1OC(C)(C)C(C)(C)O1.CC.CCC.
What is the InChIKey of N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane?
The InChIKey is GXJNBEGEUFWUMN-FVJJSRPASA-N. The full InChI is InChI=1S/C23H28N4.C7H15BO2.C3H8.C2H6/c1-19(12-11-17-24)22(26-18-20-13-7-4-3-5-8-14-20)27-23(25-2)21-15-9-6-10-16-21;1-6(2)7(3,4)10-8(5)9-6;1-3-2;1-2/h3-4,6,8-12,14-16,20H,1-2,5,7,13,17-18,24H2;1-5H3;3H2,1-2H3;1-2H3/b4-3?,12-11-,14-8-,26-22-,27-23-;;;.
What are the key properties of N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane?
N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane has a molecular weight of 576.68 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-[(3Z)-5-aminopenta-1,3-dien-2-yl]-N-[[(2Z)-cycloocta-2,5-dien-1-yl]methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide;ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;propane is sourced from PubChem (CID 142425123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).