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

C53H37N5 — CID 144906675

IUPACN'-[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
SMILESN/C(=N\C(=N/Cc1ccc(-c2cccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)c2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C53H37N5/c54-52(37-14-3-1-4-15-37)56-53(38-16-5-2-6-17-38)55-34-35-26-28-36(29-27-35)39-18-13-19-41(32-39)57-47-24-11-10-23-45(47)46-31-30-40-33-49-44-22-8-7-20-42(44)43-21-9-12-25-48(43)58(49)50(40)51(46)57/h1-33H,34H2,(H2,54,55,56)
InChIKeyMDKZBLYZTMSDCI-UHFFFAOYSA-N
MW743.91 g/mol
LogP12.52
Rot. Bonds6

About 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

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 (PubChem CID 144906675) has the molecular formula C53H37N5 and a molecular weight of 743.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID144906675
Molecular FormulaC53H37N5
Molecular Weight743.91 g/mol
Exact Mass743.30
IUPAC NameN'-[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
SMILESN/C(=N\C(=N/Cc1ccc(-c2cccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)c2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C53H37N5/c54-52(37-14-3-1-4-15-37)56-53(38-16-5-2-6-17-38)55-34-35-26-28-36(29-27-35)39-18-13-19-41(32-39)57-47-24-11-10-23-45(47)46-31-30-40-33-49-44-22-8-7-20-42(44)43-21-9-12-25-48(43)58(49)50(40)51(46)57/h1-33H,34H2,(H2,54,55,56)
InChIKeyMDKZBLYZTMSDCI-UHFFFAOYSA-N
XLogP12.52
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 512.52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[amino(phenyl)methylidene]-N'-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-3-phenylbenzenecarboximidamide
CID 170135042
N-benzylmethanimine;N'-[[3-[4-(2,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 144705722
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
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-benzyl-C-phenylcarbonimidoyl)-4-(11-hydroxy-10,12-diphenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
CID 145268808
N-methylidene-N'-[[3-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]phenyl]methyl]benzenecarboximidamide
CID 144705430
4-(3-pyridin-3-ylphenyl)-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-tridecaene
CID 118330984
11-[3-(4-phenylphenyl)phenyl]-12-[3-[11-[3-(4-phenylphenyl)phenyl]indolo[2,3-a]carbazol-12-yl]phenyl]indolo[2,3-a]carbazole
CID 170394025
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 171771562
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C(=N\C(=N/Cc1ccc(-c2cccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)c2)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MDKZBLYZTMSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N5/c54-52(37-14-3-1-4-15-37)56-53(38-16-5-2-6-17-38)55-34-35-26-28-36(29-27-35)39-18-13-19-41(32-39)57-47-24-11-10-23-45(47)46-31-30-40-33-49-44-22-8-7-20-42(44)43-21-9-12-25-48(43)58(49)50(40)51(46)57/h1-33H,34H2,(H2,54,55,56).
What are the key properties of 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?
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 has a molecular weight of 743.91 g/mol, XLogP of 12.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144906675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).