N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide

C58H42N6 — CID 144868504

IUPACN'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide
SMILESC=C/C=C(\C=C/C)C(/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)c1)=N\Cc1ccccc1
InChIInChI=1S/C58H42N6/c1-3-17-38(18-4-2)58(60-36-37-19-6-5-7-20-37)61-57(59)39-21-14-22-40(33-39)62-49-30-11-10-25-43(49)48-34-53-54(35-52(48)62)64-51-32-13-9-24-42(51)45-27-16-29-47(56(45)64)46-28-15-26-44-41-23-8-12-31-50(41)63(53)55(44)46/h3-35H,1,36H2,2H3,(H2,59,60,61)/b18-4-,38-17+
InChIKeySDJZMMKNGMWYKX-RMGMMUNWSA-N
MW823.02 g/mol
LogP14.05
Rot. Bonds7

About N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide

N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide (PubChem CID 144868504) has the molecular formula C58H42N6 and a molecular weight of 823.02 g/mol. Its IUPAC name is N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide
PubChem CID144868504
Molecular FormulaC58H42N6
Molecular Weight823.02 g/mol
Exact Mass822.35
IUPAC NameN'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide
SMILESC=C/C=C(\C=C/C)C(/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)c1)=N\Cc1ccccc1
InChIInChI=1S/C58H42N6/c1-3-17-38(18-4-2)58(60-36-37-19-6-5-7-20-37)61-57(59)39-21-14-22-40(33-39)62-49-30-11-10-25-43(49)48-34-53-54(35-52(48)62)64-51-32-13-9-24-42(51)45-27-16-29-47(56(45)64)46-28-15-26-44-41-23-8-12-31-50(41)63(53)55(44)46/h3-35H,1,36H2,2H3,(H2,59,60,61)/b18-4-,38-17+
InChIKeySDJZMMKNGMWYKX-RMGMMUNWSA-N
XLogP14.05
TPSA64.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.02
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide with MolForge

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Related Compounds

11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 118186719
N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide
CID 142289983
(2E)-N-(1-phenylethylidene)-N'-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)ethenyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
CID 144968022
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
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
N-[amino(phenyl)methylidene]-N'-benzyl-3-(2-dibenzofuran-2-ylcarbazol-9-yl)benzenecarboximidamide
CID 170136276
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
11-(4-phenylphenyl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868467
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N'-[2-[(Z)-prop-1-enyl]penta-2,4-dienimidoyl]benzenecarboximidamide
CID 174316309
N'-[[3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]methylamino]benzenecarboximidamide
CID 90076048

Frequently Asked Questions

What is the IUPAC name of N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide?
The IUPAC name of N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide (CID 144868504) is N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide?
The canonical SMILES for N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide is C=C/C=C(\C=C/C)C(/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3c3cccc(c5cccc6c7ccccc7n4c65)c32)c1)=N\Cc1ccccc1.
What is the InChIKey of N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide?
The InChIKey is SDJZMMKNGMWYKX-RMGMMUNWSA-N. The full InChI is InChI=1S/C58H42N6/c1-3-17-38(18-4-2)58(60-36-37-19-6-5-7-20-37)61-57(59)39-21-14-22-40(33-39)62-49-30-11-10-25-43(49)48-34-53-54(35-52(48)62)64-51-32-13-9-24-42(51)45-27-16-29-47(56(45)64)46-28-15-26-44-41-23-8-12-31-50(41)63(53)55(44)46/h3-35H,1,36H2,2H3,(H2,59,60,61)/b18-4-,38-17+.
What are the key properties of N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide?
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide has a molecular weight of 823.02 g/mol, XLogP of 14.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide is sourced from PubChem (CID 144868504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).