4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone

C52H74N6O15S — CID 21364938

About 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone

4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 21364938) has the molecular formula C52H74N6O15S and a molecular weight of 1055.26 g/mol. Its IUPAC name is 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 21364938
• Molecular Formula: C52H74N6O15S
• Molecular Weight: 1055.26 g/mol
• Exact Mass: 1054.49
• IUPAC Name: 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)CC1C(=O)OC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=S)N(C)C(CC(C)C)C(=O)OC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C
• InChI: InChI=1S/C52H74N6O15S/c1-29(2)23-39-49(62)70-33(9)45(59)53(11)41(25-31(5)6)51(64)72-43(27-35-15-19-37(20-16-35)57(66)67)46(60)55(13)40(24-30(3)4)50(63)71-34(10)48(74)56(14)42(26-32(7)8)52(65)73-44(47(61)54(39)12)28-36-17-21-38(22-18-36)58(68)69/h15-22,29-34,39-44H,23-28H2,1-14H3
• InChIKey: IIHRDWGDJQGXGS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 255.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.26
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone (CID 21364938) is 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone is CC(C)CC1C(=O)OC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=S)N(C)C(CC(C)C)C(=O)OC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C.

What is the InChIKey of 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?

The InChIKey is IIHRDWGDJQGXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N6O15S/c1-29(2)23-39-49(62)70-33(9)45(59)53(11)41(25-31(5)6)51(64)72-43(27-35-15-19-37(20-16-35)57(66)67)46(60)55(13)40(24-30(3)4)50(63)71-34(10)48(74)56(14)42(26-32(7)8)52(65)73-44(47(61)54(39)12)28-36-17-21-38(22-18-36)58(68)69/h15-22,29-34,39-44H,23-28H2,1-14H3.

What are the key properties of 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone?

4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 1055.26 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,18-bis[(4-nitrophenyl)methyl]-23-sulfanylidene-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 21364938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).