1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one

C63H40N2O2 — CID 153265055

About 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one

1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one (PubChem CID 153265055) has the molecular formula C63H40N2O2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one.

Molecular Properties

• Compound Name: 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one
• PubChem CID: 153265055
• Molecular Formula: C63H40N2O2
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.31
• IUPAC Name: 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one
• SMILES: CC12c3ccc(cc3)-n3c4ccccc4c4cc(ccc43)-c3cccc4c(=O)c5cccc(c5oc34)-c3ccc(cc3)N(c3ccc(-c4ccccc4)cc3)c3ccc(c1c3)-c1ccccc12
• InChI: InChI=1S/C63H40N2O2/c1-63-43-26-32-46(33-27-43)65-58-20-8-6-14-52(58)55-37-42(25-36-59(55)65)49-16-10-18-54-60(66)53-17-9-15-48(61(53)67-62(49)54)41-23-30-45(31-24-41)64(44-28-21-40(22-29-44)39-11-3-2-4-12-39)47-34-35-51(57(63)38-47)50-13-5-7-19-56(50)63/h2-38H,1H3
• InChIKey: WVZUUDVNJPAQFQ-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 38.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one?

The IUPAC name of 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one (CID 153265055) is 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one.

What is the SMILES notation for 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one?

The canonical SMILES for 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one is CC12c3ccc(cc3)-n3c4ccccc4c4cc(ccc43)-c3cccc4c(=O)c5cccc(c5oc34)-c3ccc(cc3)N(c3ccc(-c4ccccc4)cc3)c3ccc(c1c3)-c1ccccc12.

What is the InChIKey of 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one?

The InChIKey is WVZUUDVNJPAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2O2/c1-63-43-26-32-46(33-27-43)65-58-20-8-6-14-52(58)55-37-42(25-36-59(55)65)49-16-10-18-54-60(66)53-17-9-15-48(61(53)67-62(49)54)41-23-30-45(31-24-41)64(44-28-21-40(22-29-44)39-11-3-2-4-12-39)47-34-35-51(57(63)38-47)50-13-5-7-19-56(50)63/h2-38H,1H3.

What are the key properties of 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one?

1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one has a molecular weight of 857.03 g/mol, XLogP of 16.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-35-(4-phenylphenyl)-24-oxa-6,35-diazadodecacyclo[34.9.2.22,5.231,34.113,17.122,26.06,14.07,12.018,23.025,30.039,46.040,45]tripentaconta-2(53),3,5(52),7,9,11,13,15,17(51),18,20,22,25,27,29,31,33,36(47),37,39(46),40,42,44,48-tetracosaen-50-one is sourced from PubChem (CID 153265055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).