12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C62H59NO3S2 — CID 59831104

About 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 59831104) has the molecular formula C62H59NO3S2 and a molecular weight of 930.29 g/mol. Its IUPAC name is 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

• Compound Name: 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• PubChem CID: 59831104
• Molecular Formula: C62H59NO3S2
• Molecular Weight: 930.29 g/mol
• Exact Mass: 929.39
• IUPAC Name: 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• SMILES: CC(C)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Sc5ccccc5)cc5c6c(cc(Sc7ccccc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1
• InChI: InChI=1S/C62H59NO3S2/c1-59(2,3)36-61(7,8)38-24-28-40(29-25-38)63(41-30-26-39(27-31-41)62(9,10)37-60(4,5)6)49-33-32-46-52-44(49)22-17-23-45(52)54-50(67-42-18-13-11-14-19-42)34-47-53-48(58(65)66-57(47)64)35-51(55(46)56(53)54)68-43-20-15-12-16-21-43/h11-35H,36-37H2,1-10H3
• InChIKey: ZISNLYZHKFFAPZ-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.29
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The IUPAC name of 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 59831104) is 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

What is the SMILES notation for 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The canonical SMILES for 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is CC(C)(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4c(Sc5ccccc5)cc5c6c(cc(Sc7ccccc7)c(c7cccc2c73)c64)C(=O)OC5=O)cc1.

What is the InChIKey of 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The InChIKey is ZISNLYZHKFFAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59NO3S2/c1-59(2,3)36-61(7,8)38-24-28-40(29-25-38)63(41-30-26-39(27-31-41)62(9,10)37-60(4,5)6)49-33-32-46-52-44(49)22-17-23-45(52)54-50(67-42-18-13-11-14-19-42)34-47-53-48(58(65)66-57(47)64)35-51(55(46)56(53)54)68-43-20-15-12-16-21-43/h11-35H,36-37H2,1-10H3.

What are the key properties of 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 930.29 g/mol, XLogP of 18.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis(phenylsulfanyl)-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 59831104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).