N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline

C27H26BN3O — CID 139037550

IUPACN,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline
SMILESCc1c[n+]2c(cn1)C=C(c1ccc(N(C)C)cc1)O[B-]2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26BN3O/c1-21-20-31-26(19-29-21)18-27(22-14-16-25(17-15-22)30(2)3)32-28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20H,1-3H3
InChIKeyWRCPDIVZIKYGOM-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.38
Rot. Bonds4

About N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline

N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline (PubChem CID 139037550) has the molecular formula C27H26BN3O and a molecular weight of 419.34 g/mol. Its IUPAC name is N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline
PubChem CID139037550
Molecular FormulaC27H26BN3O
Molecular Weight419.34 g/mol
Exact Mass419.22
IUPAC NameN,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline
SMILESCc1c[n+]2c(cn1)C=C(c1ccc(N(C)C)cc1)O[B-]2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26BN3O/c1-21-20-31-26(19-29-21)18-27(22-14-16-25(17-15-22)30(2)3)32-28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20H,1-3H3
InChIKeyWRCPDIVZIKYGOM-UHFFFAOYSA-N
XLogP3.38
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline (CID 139037550) is N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline is Cc1c[n+]2c(cn1)C=C(c1ccc(N(C)C)cc1)O[B-]2(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline?
The InChIKey is WRCPDIVZIKYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN3O/c1-21-20-31-26(19-29-21)18-27(22-14-16-25(17-15-22)30(2)3)32-28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20H,1-3H3.
What are the key properties of N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline?
N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline has a molecular weight of 419.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(9-methyl-2,2-diphenyl-3-oxa-8-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)aniline is sourced from PubChem (CID 139037550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).