16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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

C83H60F6N2O4S2 — CID 139262602

About 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 139262602) has the molecular formula C83H60F6N2O4S2 and a molecular weight of 1327.52 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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: 139262602
• Molecular Formula: C83H60F6N2O4S2
• Molecular Weight: 1327.52 g/mol
• Exact Mass: 1326.39
• IUPAC Name: 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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: Cc1sc(-c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2c(C(C)C)cccc2C(C)C)C5=O)cc1C1=C(c2cc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C83H60F6N2O4S2/c1-37(2)43-15-11-16-44(38(3)4)75(43)90-77(92)59-31-27-55-51-21-13-19-49-47(23-25-53(67(49)51)57-29-33-61(79(90)94)71(59)69(55)57)65-35-63(41(9)96-65)73-74(82(86,87)83(88,89)81(73,84)85)64-36-66(97-42(64)10)48-24-26-54-58-30-34-62-72-60(32-28-56(70(58)72)52-22-14-20-50(48)68(52)54)78(93)91(80(62)95)76-45(39(5)6)17-12-18-46(76)40(7)8/h11-40H,1-10H3
• InChIKey: QPHUCIRVVXQPIJ-UHFFFAOYSA-N
• XLogP: 23.79
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.52
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 139262602) is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 Cc1sc(-c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2c(C(C)C)cccc2C(C)C)C5=O)cc1C1=C(c2cc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3c(C(C)C)cccc3C(C)C)C6=O)sc2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 QPHUCIRVVXQPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H60F6N2O4S2/c1-37(2)43-15-11-16-44(38(3)4)75(43)90-77(92)59-31-27-55-51-21-13-19-49-47(23-25-53(67(49)51)57-29-33-61(79(90)94)71(59)69(55)57)65-35-63(41(9)96-65)73-74(82(86,87)83(88,89)81(73,84)85)64-36-66(97-42(64)10)48-24-26-54-58-30-34-62-72-60(32-28-56(70(58)72)52-22-14-20-50(48)68(52)54)78(93)91(80(62)95)76-45(39(5)6)17-12-18-46(76)40(7)8/h11-40H,1-10H3.

What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 1327.52 g/mol, XLogP of 23.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-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-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-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 139262602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).