N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline

C39H28BN3O — CID 166642908

IUPACN,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline
SMILESC1=CC2=[N+]3C1=C(c1ccc(N(c4ccccc4)c4ccccc4)cc1)c1cccn1[B@-]3(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C39H28BN3O/c1-4-13-30(14-5-1)40-41-28-12-20-36(41)39(37-27-26-35(43(37)40)34-19-10-11-21-38(34)44-40)29-22-24-33(25-23-29)42(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-28H/t40-/m0/s1
InChIKeyJMNRMWCHCJUVOM-FAIXQHPJSA-N
MW565.49 g/mol
LogP7.89
Rot. Bonds5

About N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline

N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline (PubChem CID 166642908) has the molecular formula C39H28BN3O and a molecular weight of 565.49 g/mol. Its IUPAC name is N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline
PubChem CID166642908
Molecular FormulaC39H28BN3O
Molecular Weight565.49 g/mol
Exact Mass565.23
IUPAC NameN,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline
SMILESC1=CC2=[N+]3C1=C(c1ccc(N(c4ccccc4)c4ccccc4)cc1)c1cccn1[B@-]3(c1ccccc1)Oc1ccccc12
InChIInChI=1S/C39H28BN3O/c1-4-13-30(14-5-1)40-41-28-12-20-36(41)39(37-27-26-35(43(37)40)34-19-10-11-21-38(34)44-40)29-22-24-33(25-23-29)42(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-28H/t40-/m0/s1
InChIKeyJMNRMWCHCJUVOM-FAIXQHPJSA-N
XLogP7.89
TPSA20.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline (CID 166642908) is N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline is C1=CC2=[N+]3C1=C(c1ccc(N(c4ccccc4)c4ccccc4)cc1)c1cccn1[B@-]3(c1ccccc1)Oc1ccccc12.
What is the InChIKey of N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline?
The InChIKey is JMNRMWCHCJUVOM-FAIXQHPJSA-N. The full InChI is InChI=1S/C39H28BN3O/c1-4-13-30(14-5-1)40-41-28-12-20-36(41)39(37-27-26-35(43(37)40)34-19-10-11-21-38(34)44-40)29-22-24-33(25-23-29)42(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-28H/t40-/m0/s1.
What are the key properties of N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline?
N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline has a molecular weight of 565.49 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[(1S)-1-phenyl-18-oxa-2-aza-19-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-3,5,7,9,11(19),12,14,16-octaen-7-yl]aniline is sourced from PubChem (CID 166642908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).