24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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

C57H41F2N3 — CID 162176990

IUPAC24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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
SMILESCc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C57H41F2N3/c1-32-14-23-41-42(24-32)39-12-8-9-13-40(39)43-27-45-46-29-50-54(30-48(46)56(2,3)47(45)28-44(41)43)62(53-26-36-11-7-6-10-35(36)25-49(53)57(50,4)5)55-60-51(33-15-19-37(58)20-16-33)31-52(61-55)34-17-21-38(59)22-18-34/h6-31H,1-5H3
InChIKeyAAAABKYWVUUCHZ-UHFFFAOYSA-N
MW805.97 g/mol
LogP15.43
Rot. Bonds3

About 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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]-13,20,20,35,35-pentamethyl-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 162176990) has the molecular formula C57H41F2N3 and a molecular weight of 805.97 g/mol. Its IUPAC name is 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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 Name24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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 CID162176990
Molecular FormulaC57H41F2N3
Molecular Weight805.97 g/mol
Exact Mass805.33
IUPAC Name24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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
SMILESCc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc3ccccc3cc1N2c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C57H41F2N3/c1-32-14-23-41-42(24-32)39-12-8-9-13-40(39)43-27-45-46-29-50-54(30-48(46)56(2,3)47(45)28-44(41)43)62(53-26-36-11-7-6-10-35(36)25-49(53)57(50,4)5)55-60-51(33-15-19-37(58)20-16-33)31-52(61-55)34-17-21-38(59)22-18-34/h6-31H,1-5H3
InChIKeyAAAABKYWVUUCHZ-UHFFFAOYSA-N
XLogP15.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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]-13,20,20,35,35-pentamethyl-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 162176990) is 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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]-13,20,20,35,35-pentamethyl-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]-13,20,20,35,35-pentamethyl-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 Cc1ccc2c(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]-13,20,20,35,35-pentamethyl-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 AAAABKYWVUUCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41F2N3/c1-32-14-23-41-42(24-32)39-12-8-9-13-40(39)43-27-45-46-29-50-54(30-48(46)56(2,3)47(45)28-44(41)43)62(53-26-36-11-7-6-10-35(36)25-49(53)57(50,4)5)55-60-51(33-15-19-37(58)20-16-33)31-52(61-55)34-17-21-38(59)22-18-34/h6-31H,1-5H3.
What are the key properties of 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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]-13,20,20,35,35-pentamethyl-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 805.97 g/mol, XLogP of 15.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[4,6-bis(4-fluorophenyl)pyrimidin-2-yl]-13,20,20,35,35-pentamethyl-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 162176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).