N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide

C41H42BN5O2 — CID 144830941

IUPACN-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide
SMILESC=N/C=N\CN(c1ccccc1)c1ccc(-n2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.C=NCc1ccccc1
InChIInChI=1S/C33H33BN4O2.C8H9N/c1-32(2)33(3,4)40-34(39-32)24-15-20-29-28-13-9-10-14-30(28)38(31(29)21-24)27-18-16-26(17-19-27)37(23-36-22-35-5)25-11-7-6-8-12-25;1-9-7-8-5-3-2-4-6-8/h6-22H,5,23H2,1-4H3;2-6H,1,7H2/b36-22-;
InChIKeyKOOOTPKIOZPOIA-DRJYANIXSA-N
MW647.63 g/mol
LogP8.79
Rot. Bonds9

About N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide

N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide (PubChem CID 144830941) has the molecular formula C41H42BN5O2 and a molecular weight of 647.63 g/mol. Its IUPAC name is N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide.

Molecular Properties

Compound NameN-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide
PubChem CID144830941
Molecular FormulaC41H42BN5O2
Molecular Weight647.63 g/mol
Exact Mass647.34
IUPAC NameN-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide
SMILESC=N/C=N\CN(c1ccccc1)c1ccc(-n2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.C=NCc1ccccc1
InChIInChI=1S/C33H33BN4O2.C8H9N/c1-32(2)33(3,4)40-34(39-32)24-15-20-29-28-13-9-10-14-30(28)38(31(29)21-24)27-18-16-26(17-19-27)37(23-36-22-35-5)25-11-7-6-8-12-25;1-9-7-8-5-3-2-4-6-8/h6-22H,5,23H2,1-4H3;2-6H,1,7H2/b36-22-;
InChIKeyKOOOTPKIOZPOIA-DRJYANIXSA-N
XLogP8.79
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine
CID 163991812
N,N-diphenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]aniline
CID 144830993
7-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 140743556
10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 140808006
9-(9,9-diphenylfluoren-3-yl)carbazole;9-(9,9-diphenylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157054695
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
9-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]carbazole
CID 170671268
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
CID 162691557
N-phenyl-3-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710964
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
10-phenyl-21-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,21-diazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14,16,18-nonaene-20,22-dione
CID 170683303

Frequently Asked Questions

What is the IUPAC name of N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide?
The IUPAC name of N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide (CID 144830941) is N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide.
What is the SMILES notation for N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide?
The canonical SMILES for N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide is C=N/C=N\CN(c1ccccc1)c1ccc(-n2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.C=NCc1ccccc1.
What is the InChIKey of N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide?
The InChIKey is KOOOTPKIOZPOIA-DRJYANIXSA-N. The full InChI is InChI=1S/C33H33BN4O2.C8H9N/c1-32(2)33(3,4)40-34(39-32)24-15-20-29-28-13-9-10-14-30(28)38(31(29)21-24)27-18-16-26(17-19-27)37(23-36-22-35-5)25-11-7-6-8-12-25;1-9-7-8-5-3-2-4-6-8/h6-22H,5,23H2,1-4H3;2-6H,1,7H2/b36-22-;.
What are the key properties of N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide?
N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide has a molecular weight of 647.63 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide is sourced from PubChem (CID 144830941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).