5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide

C72H108N4O4S4 — CID 15652043

About 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide

5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide (PubChem CID 15652043) has the molecular formula C72H108N4O4S4 and a molecular weight of 1221.95 g/mol. Its IUPAC name is 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide.

Molecular Properties

• Compound Name: 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
• PubChem CID: 15652043
• Molecular Formula: C72H108N4O4S4
• Molecular Weight: 1221.95 g/mol
• Exact Mass: 1220.73
• IUPAC Name: 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
• SMILES: CCCCCCCCOc1c2cc(C(=S)N(C)C)cc1Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)C2
• InChI: InChI=1S/C72H108N4O4S4/c1-13-17-21-25-29-33-37-77-65-53-41-55-47-62(70(82)74(7)8)49-57(66(55)78-38-34-30-26-22-18-14-2)43-59-51-64(72(84)76(11)12)52-60(68(59)80-40-36-32-28-24-20-16-4)44-58-50-63(71(83)75(9)10)48-56(67(58)79-39-35-31-27-23-19-15-3)42-54(65)46-61(45-53)69(81)73(5)6/h45-52H,13-44H2,1-12H3
• InChIKey: WQAZFHZTCYOQEW-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.95
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide?

The IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide (CID 15652043) is 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide.

What is the SMILES notation for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide?

The canonical SMILES for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide is CCCCCCCCOc1c2cc(C(=S)N(C)C)cc1Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)Cc1cc(C(=S)N(C)C)cc(c1OCCCCCCCC)C2.

What is the InChIKey of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide?

The InChIKey is WQAZFHZTCYOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H108N4O4S4/c1-13-17-21-25-29-33-37-77-65-53-41-55-47-62(70(82)74(7)8)49-57(66(55)78-38-34-30-26-22-18-14-2)43-59-51-64(72(84)76(11)12)52-60(68(59)80-40-36-32-28-24-20-16-4)44-58-50-63(71(83)75(9)10)48-56(67(58)79-39-35-31-27-23-19-15-3)42-54(65)46-61(45-53)69(81)73(5)6/h45-52H,13-44H2,1-12H3.

What are the key properties of 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide?

5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide has a molecular weight of 1221.95 g/mol, XLogP of 18.27, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide is sourced from PubChem (CID 15652043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).