N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene

C60H44N6 — CID 144906839

About N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene

N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene (PubChem CID 144906839) has the molecular formula C60H44N6 and a molecular weight of 849.05 g/mol. Its IUPAC name is N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene.

Molecular Properties

• Compound Name: N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene
• PubChem CID: 144906839
• Molecular Formula: C60H44N6
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.36
• IUPAC Name: N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene
• SMILES: Cc1ccccc1.[H]/N=C(\N=C(/N=C)c1ccccc1)c1cccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3ccc4c(cc5c6ccccc6c6ccccc6n54)c32)c1
• InChI: InChI=1S/C53H36N6.C7H8/c1-55-53(35-16-5-2-6-17-35)56-52(54)36-18-15-23-39(32-36)58-48-30-28-40(57(37-19-7-3-8-20-37)38-21-9-4-10-22-38)33-45(48)44-29-31-49-46(51(44)58)34-50-43-26-12-11-24-41(43)42-25-13-14-27-47(42)59(49)50;1-7-5-3-2-4-6-7/h2-34,54H,1H2;2-6H,1H3/b54-52-,56-53-
• InChIKey: YIVDIXXISLBZBT-RFMKPPKISA-N
• XLogP: 15.43
• TPSA: 61.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene?

The IUPAC name of N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene (CID 144906839) is N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene.

What is the SMILES notation for N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene?

The canonical SMILES for N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene is Cc1ccccc1.[H]/N=C(\N=C(/N=C)c1ccccc1)c1cccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3ccc4c(cc5c6ccccc6c6ccccc6n54)c32)c1.

What is the InChIKey of N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene?

The InChIKey is YIVDIXXISLBZBT-RFMKPPKISA-N. The full InChI is InChI=1S/C53H36N6.C7H8/c1-55-53(35-16-5-2-6-17-35)56-52(54)36-18-15-23-39(32-36)58-48-30-28-40(57(37-19-7-3-8-20-37)38-21-9-4-10-22-38)33-45(48)44-29-31-49-46(51(44)58)34-50-43-26-12-11-24-41(43)42-25-13-14-27-47(42)59(49)50;1-7-5-3-2-4-6-7/h2-34,54H,1H2;2-6H,1H3/b54-52-,56-53-;.

What are the key properties of N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene?

N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene has a molecular weight of 849.05 g/mol, XLogP of 15.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(methylideneamino)-phenylmethylidene]-3-[8-(N-phenylanilino)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6(11),7,9,15,17,19,21,23,25,27-tridecaen-12-yl]benzenecarboximidamide;toluene is sourced from PubChem (CID 144906839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).