N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline

C47H33N3O — CID 118895685

IUPACN-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline
SMILESC/N=C(\c1ccc2c(c1)oc1ccccc12)c1ccccc1NCc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C47H33N3O/c1-48-47(33-21-24-38-37-17-7-9-20-43(37)51-44(38)28-33)39-18-6-8-19-40(39)49-29-30-11-10-14-34(27-30)50-41-25-22-31-12-2-4-15-35(31)45(41)46-36-16-5-3-13-32(36)23-26-42(46)50/h2-28,49H,29H2,1H3/b48-47+
InChIKeyFTVDPPDRHNWXDY-QJGAVIKSSA-N
MW655.80 g/mol
LogP12.07
Rot. Bonds6

About N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline

N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline (PubChem CID 118895685) has the molecular formula C47H33N3O and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline.

Molecular Properties

Compound NameN-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline
PubChem CID118895685
Molecular FormulaC47H33N3O
Molecular Weight655.80 g/mol
Exact Mass655.26
IUPAC NameN-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline
SMILESC/N=C(\c1ccc2c(c1)oc1ccccc12)c1ccccc1NCc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C47H33N3O/c1-48-47(33-21-24-38-37-17-7-9-20-43(37)51-44(38)28-33)39-18-6-8-19-40(39)49-29-30-11-10-14-34(27-30)50-41-25-22-31-12-2-4-15-35(31)45(41)46-36-16-5-3-13-32(36)23-26-42(46)50/h2-28,49H,29H2,1H3/b48-47+
InChIKeyFTVDPPDRHNWXDY-QJGAVIKSSA-N
XLogP12.07
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline?
The IUPAC name of N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline (CID 118895685) is N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline.
What is the SMILES notation for N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline?
The canonical SMILES for N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline is C/N=C(\c1ccc2c(c1)oc1ccccc12)c1ccccc1NCc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline?
The InChIKey is FTVDPPDRHNWXDY-QJGAVIKSSA-N. The full InChI is InChI=1S/C47H33N3O/c1-48-47(33-21-24-38-37-17-7-9-20-43(37)51-44(38)28-33)39-18-6-8-19-40(39)49-29-30-11-10-14-34(27-30)50-41-25-22-31-12-2-4-15-35(31)45(41)46-36-16-5-3-13-32(36)23-26-42(46)50/h2-28,49H,29H2,1H3/b48-47+.
What are the key properties of N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline?
N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline has a molecular weight of 655.80 g/mol, XLogP of 12.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-2-(C-dibenzofuran-3-yl-N-methylcarbonimidoyl)aniline is sourced from PubChem (CID 118895685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).