24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene

C57H41F2N3O — CID 140936043

About 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene

24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene (PubChem CID 140936043) has the molecular formula C57H41F2N3O and a molecular weight of 821.97 g/mol. Its IUPAC name is 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
• PubChem CID: 140936043
• Molecular Formula: C57H41F2N3O
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.32
• IUPAC Name: 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene
• SMILES: COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C57H41F2N3O/c1-56(2)47-28-44-41-23-22-38(63-5)26-42(41)39-12-8-9-13-40(39)43(44)27-45(47)46-29-50-54(30-48(46)56)62(53-25-35-11-7-6-10-34(35)24-49(53)57(50,3)4)55-60-51(32-14-18-36(58)19-15-32)31-52(61-55)33-16-20-37(59)21-17-33/h6-31H,1-5H3
• InChIKey: YESQSAKNKHHRQA-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The IUPAC name of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene (CID 140936043) is 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene.

What is the SMILES notation for 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The canonical SMILES for 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1.

What is the InChIKey of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

The InChIKey is YESQSAKNKHHRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41F2N3O/c1-56(2)47-28-44-41-23-22-38(63-5)26-42(41)39-12-8-9-13-40(39)43(44)27-45(47)46-29-50-54(30-48(46)56)62(53-25-35-11-7-6-10-34(35)24-49(53)57(50,3)4)55-60-51(32-14-18-36(58)19-15-32)31-52(61-55)33-16-20-37(59)21-17-33/h6-31H,1-5H3.

What are the key properties of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene?

24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene has a molecular weight of 821.97 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13-methoxy-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11(16),12,14,17,21,23(36),25,27,29,31,33-heptadecaene is sourced from PubChem (CID 140936043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).