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

C55H41N5 — CID 144705722

IUPACN-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
SMILESC=N/C(=N\Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6c6cc7ccccc7n6c5c43)cc2)c1)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C47H32N4.C8H9N/c1-48-47(33-13-3-2-4-14-33)49-30-31-12-11-16-34(28-31)32-22-24-36(25-23-32)50-43-21-10-8-19-39(43)41-27-26-40-37-17-6-7-18-38(37)44-29-35-15-5-9-20-42(35)51(44)46(40)45(41)50;1-9-7-8-5-3-2-4-6-8/h2-29H,1,30H2;2-6H,1,7H2/b49-47-;
InChIKeyCVGPCOWWRSTDAQ-INFDNOJHSA-N
MW771.97 g/mol
LogP13.70
Rot. Bonds7

About 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

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 (PubChem CID 144705722) has the molecular formula C55H41N5 and a molecular weight of 771.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID144705722
Molecular FormulaC55H41N5
Molecular Weight771.97 g/mol
Exact Mass771.34
IUPAC NameN-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
SMILESC=N/C(=N\Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6c6cc7ccccc7n6c5c43)cc2)c1)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C47H32N4.C8H9N/c1-48-47(33-13-3-2-4-14-33)49-30-31-12-11-16-34(28-31)32-22-24-36(25-23-32)50-43-21-10-8-19-39(43)41-27-26-40-37-17-6-7-18-38(37)44-29-35-15-5-9-20-42(35)51(44)46(40)45(41)50;1-9-7-8-5-3-2-4-6-8/h2-29H,1,30H2;2-6H,1,7H2/b49-47-;
InChIKeyCVGPCOWWRSTDAQ-INFDNOJHSA-N
XLogP13.70
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.97
LogP ≤ 513.70
H-Bond Donors ≤ 50
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
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'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-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-tridecaene
CID 90433032
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
N-benzylmethanimine;ethane;N-methylidene-N'-(naphthalen-1-ylmethyl)benzenecarboximidamide
CID 145291848
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425047
N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 144597072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=N\Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6c6cc7ccccc7n6c5c43)cc2)c1)c1ccccc1.C=NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CVGPCOWWRSTDAQ-INFDNOJHSA-N. The full InChI is InChI=1S/C47H32N4.C8H9N/c1-48-47(33-13-3-2-4-14-33)49-30-31-12-11-16-34(28-31)32-22-24-36(25-23-32)50-43-21-10-8-19-39(43)41-27-26-40-37-17-6-7-18-38(37)44-29-35-15-5-9-20-42(35)51(44)46(40)45(41)50;1-9-7-8-5-3-2-4-6-8/h2-29H,1,30H2;2-6H,1,7H2/b49-47-;.
What are the key properties of 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?
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 has a molecular weight of 771.97 g/mol, XLogP of 13.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144705722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).