16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C54H55NO2S2 — CID 118426781

About 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 118426781) has the molecular formula C54H55NO2S2 and a molecular weight of 814.17 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 118426781
• Molecular Formula: C54H55NO2S2
• Molecular Weight: 814.17 g/mol
• Exact Mass: 813.37
• IUPAC Name: 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: CCCCCCc1csc(-c2sc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)cc2CCCCCC)c1
• InChI: InChI=1S/C54H55NO2S2/c1-7-9-11-13-17-34-29-47(58-31-34)52-35(18-14-12-10-8-2)30-46(59-52)38-23-24-41-43-26-28-45-50-44(27-25-42(49(43)50)40-22-16-21-39(38)48(40)41)53(56)55(54(45)57)51-36(32(3)4)19-15-20-37(51)33(5)6/h15-16,19-33H,7-14,17-18H2,1-6H3
• InChIKey: DVOYFUYBPDDUSR-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.17
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 118426781) is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CCCCCCc1csc(-c2sc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)cc2CCCCCC)c1.

What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is DVOYFUYBPDDUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55NO2S2/c1-7-9-11-13-17-34-29-47(58-31-34)52-35(18-14-12-10-8-2)30-46(59-52)38-23-24-41-43-26-28-45-50-44(27-25-42(49(43)50)40-22-16-21-39(38)48(40)41)53(56)55(54(45)57)51-36(32(3)4)19-15-20-37(51)33(5)6/h15-16,19-33H,7-14,17-18H2,1-6H3.

What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 814.17 g/mol, XLogP of 16.49, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 118426781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).