benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline

C53H63B2N3O2 — CID 139051586

About benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline

benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline (PubChem CID 139051586) has the molecular formula C53H63B2N3O2 and a molecular weight of 795.73 g/mol. Its IUPAC name is benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline.

Molecular Properties

• Compound Name: benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline
• PubChem CID: 139051586
• Molecular Formula: C53H63B2N3O2
• Molecular Weight: 795.73 g/mol
• Exact Mass: 795.51
• IUPAC Name: benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline
• SMILES: Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N(/C=C2\c3cccc[n+]3[B-]3(OC(C)(C)C(C)(C)O3)N2c2c(C)cccc2C)c2c(C)cccc2C)c(C)c1.c1ccccc1
• InChI: InChI=1S/C47H57B2N3O2.C6H6/c1-30-25-36(7)42(37(8)26-30)48(43-38(9)27-31(2)28-39(43)10)50(44-32(3)19-17-20-33(44)4)29-41-40-23-15-16-24-51(40)49(53-46(11,12)47(13,14)54-49)52(41)45-34(5)21-18-22-35(45)6;1-2-4-6-5-3-1/h15-29H,1-14H3;1-6H/b41-29+
• InChIKey: HADVMVXHPCAJGR-RQYVBGCCSA-N
• XLogP: 10.76
• TPSA: 28.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.73
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline?

The IUPAC name of benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline (CID 139051586) is benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline.

What is the SMILES notation for benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline?

The canonical SMILES for benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N(/C=C2\c3cccc[n+]3[B-]3(OC(C)(C)C(C)(C)O3)N2c2c(C)cccc2C)c2c(C)cccc2C)c(C)c1.c1ccccc1.

What is the InChIKey of benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline?

The InChIKey is HADVMVXHPCAJGR-RQYVBGCCSA-N. The full InChI is InChI=1S/C47H57B2N3O2.C6H6/c1-30-25-36(7)42(37(8)26-30)48(43-38(9)27-31(2)28-39(43)10)50(44-32(3)19-17-20-33(44)4)29-41-40-23-15-16-24-51(40)49(53-46(11,12)47(13,14)54-49)52(41)45-34(5)21-18-22-35(45)6;1-2-4-6-5-3-1/h15-29H,1-14H3;1-6H/b41-29+;.

What are the key properties of benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline?

benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline has a molecular weight of 795.73 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;N-bis(2,4,6-trimethylphenyl)boranyl-N-[(E)-[8'-(2,6-dimethylphenyl)-4,4,5,5-tetramethylspiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-8-aza-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-7'-ylidene]methyl]-2,6-dimethylaniline is sourced from PubChem (CID 139051586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).