9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione

C35H24N4O4S — CID 163804861

About 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione

9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione (PubChem CID 163804861) has the molecular formula C35H24N4O4S and a molecular weight of 596.67 g/mol. Its IUPAC name is 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione.

Molecular Properties

• Compound Name: 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
• PubChem CID: 163804861
• Molecular Formula: C35H24N4O4S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.15
• IUPAC Name: 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
• SMILES: Cc1cc([N+](=O)[O-])c2c(c1)c(=O)c1cccc3c(=O)c4cc5c(cc4n2c31)Sc1ccc(N(C)C)cc1N5c1ccccc1
• InChI: InChI=1S/C35H24N4O4S/c1-19-14-25-33(29(15-19)39(42)43)38-26-18-31-28(17-24(26)34(40)22-10-7-11-23(32(22)38)35(25)41)37(20-8-5-4-6-9-20)27-16-21(36(2)3)12-13-30(27)44-31/h4-18H,1-3H3
• InChIKey: NIEBRKQDQALVTJ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 88.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?

The IUPAC name of 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione (CID 163804861) is 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione.

What is the SMILES notation for 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?

The canonical SMILES for 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione is Cc1cc([N+](=O)[O-])c2c(c1)c(=O)c1cccc3c(=O)c4cc5c(cc4n2c31)Sc1ccc(N(C)C)cc1N5c1ccccc1.

What is the InChIKey of 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?

The InChIKey is NIEBRKQDQALVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4O4S/c1-19-14-25-33(29(15-19)39(42)43)38-26-18-31-28(17-24(26)34(40)22-10-7-11-23(32(22)38)35(25)41)37(20-8-5-4-6-9-20)27-16-21(36(2)3)12-13-30(27)44-31/h4-18H,1-3H3.

What are the key properties of 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?

9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione has a molecular weight of 596.67 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(dimethylamino)-25-methyl-27-nitro-12-phenyl-5-thia-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione is sourced from PubChem (CID 163804861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).