(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane

C39H46BN3 — CID 145390238

IUPAC(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane
SMILESCc1ccc(B2C(C)(C)C2(C)C)cc1.NCc1ccc(C2=CCCC=C2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H19B.C13H12N2.C13H15N/c1-10-6-8-11(9-7-10)14-12(2,3)13(14,4)5;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-9H,1-5H3;1-9H,(H3,14,15);2,4-9H,1,3,10,14H2
InChIKeySHUCIEJFVYSMDR-UHFFFAOYSA-N
MW567.63 g/mol
LogP8.79
Rot. Bonds5

About (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane

(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane (PubChem CID 145390238) has the molecular formula C39H46BN3 and a molecular weight of 567.63 g/mol. Its IUPAC name is (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane.

Molecular Properties

Compound Name(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane
PubChem CID145390238
Molecular FormulaC39H46BN3
Molecular Weight567.63 g/mol
Exact Mass567.38
IUPAC Name(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane
SMILESCc1ccc(B2C(C)(C)C2(C)C)cc1.NCc1ccc(C2=CCCC=C2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H19B.C13H12N2.C13H15N/c1-10-6-8-11(9-7-10)14-12(2,3)13(14,4)5;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-9H,1-5H3;1-9H,(H3,14,15);2,4-9H,1,3,10,14H2
InChIKeySHUCIEJFVYSMDR-UHFFFAOYSA-N
XLogP8.79
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane?
The IUPAC name of (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane (CID 145390238) is (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane.
What is the SMILES notation for (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane?
The canonical SMILES for (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane is Cc1ccc(B2C(C)(C)C2(C)C)cc1.NCc1ccc(C2=CCCC=C2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane?
The InChIKey is SHUCIEJFVYSMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19B.C13H12N2.C13H15N/c1-10-6-8-11(9-7-10)14-12(2,3)13(14,4)5;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-9H,1-5H3;1-9H,(H3,14,15);2,4-9H,1,3,10,14H2.
What are the key properties of (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane?
(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane has a molecular weight of 567.63 g/mol, XLogP of 8.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane is sourced from PubChem (CID 145390238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).