N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide

C45H31N5 — CID 170536763

About N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide

N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide (PubChem CID 170536763) has the molecular formula C45H31N5 and a molecular weight of 654.86 g/mol. Its IUPAC name is N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide
• PubChem CID: 170536763
• Molecular Formula: C45H31N5
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.34
• IUPAC Name: N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide
• SMILES: [H]/N=C(\N=C(/N=C/n1c2ccccc2c2ccccc21)c1ccccc1)c1cc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1
• InChI: InChI=1S/C45H31N5/c46-44(48-45(32-17-5-2-6-18-32)47-30-49-40-23-11-7-19-36(40)37-20-8-12-24-41(37)49)34-27-33(31-15-3-1-4-16-31)28-35(29-34)50-42-25-13-9-21-38(42)39-22-10-14-26-43(39)50/h1-30,46H/b46-44-,47-30+,48-45-/i1D,3D,4D,9D,10D,13D,14D,15D,16D,21D,22D,25D,26D
• InChIKey: BSYDPYLDAUFAEZ-UDLLNGDCSA-N
• XLogP: 10.91
• TPSA: 58.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide?

The IUPAC name of N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide (CID 170536763) is N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide.

What is the SMILES notation for N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide?

The canonical SMILES for N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide is [H]/N=C(\N=C(/N=C/n1c2ccccc2c2ccccc21)c1ccccc1)c1cc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1.

What is the InChIKey of N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide?

The InChIKey is BSYDPYLDAUFAEZ-UDLLNGDCSA-N. The full InChI is InChI=1S/C45H31N5/c46-44(48-45(32-17-5-2-6-18-32)47-30-49-40-23-11-7-19-36(40)37-20-8-12-24-41(37)49)34-27-33(31-15-3-1-4-16-31)28-35(29-34)50-42-25-13-9-21-38(42)39-22-10-14-26-43(39)50/h1-30,46H/b46-44-,47-30+,48-45-/i1D,3D,4D,9D,10D,13D,14D,15D,16D,21D,22D,25D,26D.

What are the key properties of N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide?

N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide has a molecular weight of 654.86 g/mol, XLogP of 10.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(carbazol-9-ylmethylideneamino)-phenylmethylidene]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)benzenecarboximidamide is sourced from PubChem (CID 170536763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).