N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide

C45H33N5 — CID 144645140

IUPACN-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4cc5ccn(-c6ccccc6)c5cc4cc32)c1)c1ccccc1
InChIInChI=1S/C45H33N5/c46-44(32-15-6-2-7-16-32)48-45(47-30-31-13-4-1-5-14-31)34-17-12-20-38(26-34)50-41-22-11-10-21-39(41)40-27-35-25-33-23-24-49(37-18-8-3-9-19-37)42(33)28-36(35)29-43(40)50/h1-29H,30H2,(H2,46,47,48)
InChIKeyOORAIOILLNPNEC-UHFFFAOYSA-N
MW643.79 g/mol
LogP10.23
Rot. Bonds6

About N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide

N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide (PubChem CID 144645140) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
PubChem CID144645140
Molecular FormulaC45H33N5
Molecular Weight643.79 g/mol
Exact Mass643.27
IUPAC NameN-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4cc5ccn(-c6ccccc6)c5cc4cc32)c1)c1ccccc1
InChIInChI=1S/C45H33N5/c46-44(32-15-6-2-7-16-32)48-45(47-30-31-13-4-1-5-14-31)34-17-12-20-38(26-34)50-41-22-11-10-21-39(41)40-27-35-25-33-23-24-49(37-18-8-3-9-19-37)42(33)28-36(35)29-43(40)50/h1-29H,30H2,(H2,46,47,48)
InChIKeyOORAIOILLNPNEC-UHFFFAOYSA-N
XLogP10.23
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 510.23
H-Bond Donors ≤ 51
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]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide with MolForge

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Related Compounds

N-[amino(phenyl)methylidene]-N'-benzyl-3-(2-dibenzofuran-2-ylcarbazol-9-yl)benzenecarboximidamide
CID 170136276
10-(4-carbazol-9-ylphenyl)-18-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222800
9-(3-carbazol-9-ylphenyl)-1-phenylpyrrolo[2,3-b]carbazole
CID 118315081
N'-[N-[[4-[3-(1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaen-4-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 144906675
phenyl-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]methanone
CID 118315223
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223606
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N-[amino(phenyl)methylidene]-N'-benzyl-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]benzenecarboximidamide
CID 155203954
3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)aniline
CID 90062777
N'-benzyl-3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-b]carbazol-5-yl]-N-[methylamino(phenyl)methylidene]benzenecarboximidamide
CID 163609589
N'-(N-benzyl-C-phenylcarbonimidoyl)-17-phenyl-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene-23-carboximidamide;bis(prop-1-ene)
CID 144661694

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide (CID 144645140) is N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide is N/C(=N\C(=N\Cc1ccccc1)c1cccc(-n2c3ccccc3c3cc4cc5ccn(-c6ccccc6)c5cc4cc32)c1)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide?
The InChIKey is OORAIOILLNPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5/c46-44(32-15-6-2-7-16-32)48-45(47-30-31-13-4-1-5-14-31)34-17-12-20-38(26-34)50-41-22-11-10-21-39(41)40-27-35-25-33-23-24-49(37-18-8-3-9-19-37)42(33)28-36(35)29-43(40)50/h1-29H,30H2,(H2,46,47,48).
What are the key properties of N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide?
N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide has a molecular weight of 643.79 g/mol, XLogP of 10.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide is sourced from PubChem (CID 144645140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).