12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

C37H30Cl2N6O — CID 137153588

IUPAC12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILES[H]/N=C/CC(=Nc1ccccn1)NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C37H30Cl2N6O/c1-22-8-7-19-45-35(24-12-14-25(38)15-13-24)27-20-26(39)21-28-32(27)33(36(45)31(22)23-9-3-2-4-10-23)34(42-28)37(46)44-30(16-17-40)43-29-11-5-6-18-41-29/h2-7,9-15,17-22,35,40,42H,8,16H2,1H3,(H,41,43,44,46)/b40-17+
InChIKeyXLJYIDQAQUFDIE-ZRUDIRFBSA-N
MW645.59 g/mol
LogP9.20
Rot. Bonds6

About 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (PubChem CID 137153588) has the molecular formula C37H30Cl2N6O and a molecular weight of 645.59 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.

Molecular Properties

Compound Name12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
PubChem CID137153588
Molecular FormulaC37H30Cl2N6O
Molecular Weight645.59 g/mol
Exact Mass644.19
IUPAC Name12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILES[H]/N=C/CC(=Nc1ccccn1)NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C37H30Cl2N6O/c1-22-8-7-19-45-35(24-12-14-25(38)15-13-24)27-20-26(39)21-28-32(27)33(36(45)31(22)23-9-3-2-4-10-23)34(42-28)37(46)44-30(16-17-40)43-29-11-5-6-18-41-29/h2-7,9-15,17-22,35,40,42H,8,16H2,1H3,(H,41,43,44,46)/b40-17+
InChIKeyXLJYIDQAQUFDIE-ZRUDIRFBSA-N
XLogP9.20
TPSA97.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The IUPAC name of 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (CID 137153588) is 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.
What is the SMILES notation for 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The canonical SMILES for 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is [H]/N=C/CC(=Nc1ccccn1)NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The InChIKey is XLJYIDQAQUFDIE-ZRUDIRFBSA-N. The full InChI is InChI=1S/C37H30Cl2N6O/c1-22-8-7-19-45-35(24-12-14-25(38)15-13-24)27-20-26(39)21-28-32(27)33(36(45)31(22)23-9-3-2-4-10-23)34(42-28)37(46)44-30(16-17-40)43-29-11-5-6-18-41-29/h2-7,9-15,17-22,35,40,42H,8,16H2,1H3,(H,41,43,44,46)/b40-17+.
What are the key properties of 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide has a molecular weight of 645.59 g/mol, XLogP of 9.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(4-chlorophenyl)-N-[C-(2-iminoethyl)-N-pyridin-2-ylcarbonimidoyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is sourced from PubChem (CID 137153588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).