N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

C65H73F3NO5PS — CID 24853984

About N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 24853984) has the molecular formula C65H73F3NO5PS and a molecular weight of 1068.34 g/mol. Its IUPAC name is N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 24853984
• Molecular Formula: C65H73F3NO5PS
• Molecular Weight: 1068.34 g/mol
• Exact Mass: 1067.49
• IUPAC Name: N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2ccccc2c2c1OP(=O)(NS(=O)(=O)C(F)(F)F)Oc1c(-c3c(C(C)C)cc(C45CC6CC(CC(C6)C4)C5)cc3C(C)C)cc3ccccc3c1-2
• InChI: InChI=1S/C65H73F3NO5PS/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)74-75(70,73-61(55)59)69-76(71,72)65(66,67)68)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h9-16,23-28,35-44H,17-22,29-34H2,1-8H3,(H,69,70)
• InChIKey: RFIVFXXOHLZIOS-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.34
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide (CID 24853984) is N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide is CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1-c1cc2ccccc2c2c1OP(=O)(NS(=O)(=O)C(F)(F)F)Oc1c(-c3c(C(C)C)cc(C45CC6CC(CC(C6)C4)C5)cc3C(C)C)cc3ccccc3c1-2.

What is the InChIKey of N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is RFIVFXXOHLZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73F3NO5PS/c1-35(2)51-25-47(63-29-39-17-40(30-63)19-41(18-39)31-63)26-52(36(3)4)57(51)55-23-45-13-9-11-15-49(45)59-60-50-16-12-10-14-46(50)24-56(62(60)74-75(70,73-61(55)59)69-76(71,72)65(66,67)68)58-53(37(5)6)27-48(28-54(58)38(7)8)64-32-42-20-43(33-64)22-44(21-42)34-64/h9-16,23-28,35-44H,17-22,29-34H2,1-8H3,(H,69,70).

What are the key properties of N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 1068.34 g/mol, XLogP of 18.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 24853984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).