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

C54H37N5 — CID 145404031

IUPACN'-(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
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-n2c3ccccc3c3cc4c5ccc6ccccc6c5n(-c5ccccc5)c4cc32)c2ccccc2c1
InChIInChI=1S/C54H37N5/c1-55-53(57-54(38-20-7-3-8-21-38)56-35-36-17-5-2-6-18-36)40-31-39-22-12-13-25-42(39)49(32-40)59-48-28-16-15-27-44(48)46-33-47-45-30-29-37-19-11-14-26-43(37)52(45)58(50(47)34-51(46)59)41-23-9-4-10-24-41/h2-34H,1,35H2/b56-54+,57-53-
InChIKeyCQQNVVSPXTWFLH-FIUMIKBQSA-N
MW755.92 g/mol
LogP13.28
Rot. Bonds6

About 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

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 (PubChem CID 145404031) has the molecular formula C54H37N5 and a molecular weight of 755.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID145404031
Molecular FormulaC54H37N5
Molecular Weight755.92 g/mol
Exact Mass755.30
IUPAC NameN'-(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
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-n2c3ccccc3c3cc4c5ccc6ccccc6c5n(-c5ccccc5)c4cc32)c2ccccc2c1
InChIInChI=1S/C54H37N5/c1-55-53(57-54(38-20-7-3-8-21-38)56-35-36-17-5-2-6-18-36)40-31-39-22-12-13-25-42(39)49(32-40)59-48-28-16-15-27-44(48)46-33-47-45-30-29-37-19-11-14-26-43(37)52(45)58(50(47)34-51(46)59)41-23-9-4-10-24-41/h2-34H,1,35H2/b56-54+,57-53-
InChIKeyCQQNVVSPXTWFLH-FIUMIKBQSA-N
XLogP13.28
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-[N-[[3-[11-[3-bis(4-phenoxyphenyl)boranylphenyl]indolo[2,3-a]carbazol-12-yl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 144597072
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'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
CID 139342105
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
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'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene-20-carboximidamide
CID 144705384
22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-n2c3ccccc3c3cc4c5ccc6ccccc6c5n(-c5ccccc5)c4cc32)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is CQQNVVSPXTWFLH-FIUMIKBQSA-N. The full InChI is InChI=1S/C54H37N5/c1-55-53(57-54(38-20-7-3-8-21-38)56-35-36-17-5-2-6-18-36)40-31-39-22-12-13-25-42(39)49(32-40)59-48-28-16-15-27-44(48)46-33-47-45-30-29-37-19-11-14-26-43(37)52(45)58(50(47)34-51(46)59)41-23-9-4-10-24-41/h2-34H,1,35H2/b56-54+,57-53-.
What are the key properties of 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?
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 has a molecular weight of 755.92 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145404031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).