N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide

C38H26N4O — CID 144914923

IUPACN-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2-c2ccccc2-4)c1
InChIInChI=1S/C38H26N4O/c39-37(24-11-2-1-3-12-24)41-38(40)25-13-10-14-26(23-25)42-33-19-8-6-17-29(33)31-21-22-32-28-16-5-4-15-27(28)30-18-7-9-20-34(30)43-36(32)35(31)42/h1-23H,(H3,39,40,41)
InChIKeyWZJTXUUEIIKODG-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.95
Rot. Bonds3

About N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide

N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide (PubChem CID 144914923) has the molecular formula C38H26N4O and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide
PubChem CID144914923
Molecular FormulaC38H26N4O
Molecular Weight554.65 g/mol
Exact Mass554.21
IUPAC NameN-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2-c2ccccc2-4)c1
InChIInChI=1S/C38H26N4O/c39-37(24-11-2-1-3-12-24)41-38(40)25-13-10-14-26(23-25)42-33-19-8-6-17-29(33)31-21-22-32-28-16-5-4-15-27(28)30-18-7-9-20-34(30)43-36(32)35(31)42/h1-23H,(H3,39,40,41)
InChIKeyWZJTXUUEIIKODG-UHFFFAOYSA-N
XLogP8.95
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide with MolForge

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Related Compounds

17-[4-(3,5-diphenylphenyl)phenyl]-14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaene
CID 126589976
N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide
CID 144645258
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636
N'-(benzenecarboximidoyl)-2-carbazol-9-ylbenzenecarboximidamide
CID 142318949
N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
11-[4-(3-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795576
N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide
CID 145258710
3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170039841
N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene
CID 145303561
N-[[[2-(2-aminophenyl)-9-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-methylamino]-phenylmethylidene]benzenecarboximidamide
CID 170137245

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide (CID 144914923) is N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide is [H]/N=C(\N=C(/N)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(c32)Oc2ccccc2-c2ccccc2-4)c1.
What is the InChIKey of N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide?
The InChIKey is WZJTXUUEIIKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O/c39-37(24-11-2-1-3-12-24)41-38(40)25-13-10-14-26(23-25)42-33-19-8-6-17-29(33)31-21-22-32-28-16-5-4-15-27(28)30-18-7-9-20-34(30)43-36(32)35(31)42/h1-23H,(H3,39,40,41).
What are the key properties of N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide?
N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide has a molecular weight of 554.65 g/mol, XLogP of 8.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide is sourced from PubChem (CID 144914923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).