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

C41H28N6 — CID 144705384

IUPACN'-(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
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)c1ccccc1n1c2ccccc2nc31
InChIInChI=1S/C41H28N6/c1-42-41(45-39(28-16-6-3-7-17-28)43-26-27-14-4-2-5-15-27)47-36-22-12-9-19-30(36)32-24-33-31(25-38(32)47)29-18-8-11-21-35(29)46-37-23-13-10-20-34(37)44-40(33)46/h2-25H,1,26H2/b43-39+,45-41+
InChIKeyYTEIWGXJUPFAAX-JSBKTZSTSA-N
MW604.72 g/mol
LogP9.45
Rot. Bonds3

About 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

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 (PubChem CID 144705384) has the molecular formula C41H28N6 and a molecular weight of 604.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID144705384
Molecular FormulaC41H28N6
Molecular Weight604.72 g/mol
Exact Mass604.24
IUPAC NameN'-(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
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)c1ccccc1n1c2ccccc2nc31
InChIInChI=1S/C41H28N6/c1-42-41(45-39(28-16-6-3-7-17-28)43-26-27-14-4-2-5-15-27)47-36-22-12-9-19-30(36)32-24-33-31(25-38(32)47)29-18-8-11-21-35(29)46-37-23-13-10-20-34(37)44-40(33)46/h2-25H,1,26H2/b43-39+,45-41+
InChIKeyYTEIWGXJUPFAAX-JSBKTZSTSA-N
XLogP9.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 59.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)c1ccccc1n1c2ccccc2nc31.
What is the InChIKey of 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?
The InChIKey is YTEIWGXJUPFAAX-JSBKTZSTSA-N. The full InChI is InChI=1S/C41H28N6/c1-42-41(45-39(28-16-6-3-7-17-28)43-26-27-14-4-2-5-15-27)47-36-22-12-9-19-30(36)32-24-33-31(25-38(32)47)29-18-8-11-21-35(29)46-37-23-13-10-20-34(37)44-40(33)46/h2-25H,1,26H2/b43-39+,45-41+.
What are the key properties of 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?
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 has a molecular weight of 604.72 g/mol, XLogP of 9.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144705384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).