2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C46H30F2N2O2S2 — CID 10996265

IUPAC2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30F2N2O2S2/c1-51-33-15-7-29(8-16-33)45-37-21-19-35(49-37)43(27-3-11-31(47)12-4-27)39-23-24-40(53-39)44(28-5-13-32(48)14-6-28)36-20-22-38(50-36)46(42-26-25-41(45)54-42)30-9-17-34(52-2)18-10-30/h3-26H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-
InChIKeyFHYMGFSHEHWZAY-DXYHBFHASA-N
MW744.89 g/mol
LogP13.09
Rot. Bonds6

About 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 10996265) has the molecular formula C46H30F2N2O2S2 and a molecular weight of 744.89 g/mol. Its IUPAC name is 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID10996265
Molecular FormulaC46H30F2N2O2S2
Molecular Weight744.89 g/mol
Exact Mass744.17
IUPAC Name2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30F2N2O2S2/c1-51-33-15-7-29(8-16-33)45-37-21-19-35(49-37)43(27-3-11-31(47)12-4-27)39-23-24-40(53-39)44(28-5-13-32(48)14-6-28)36-20-22-38(50-36)46(42-26-25-41(45)54-42)30-9-17-34(52-2)18-10-30/h3-26H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-
InChIKeyFHYMGFSHEHWZAY-DXYHBFHASA-N
XLogP13.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 10996265) is 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is FHYMGFSHEHWZAY-DXYHBFHASA-N. The full InChI is InChI=1S/C46H30F2N2O2S2/c1-51-33-15-7-29(8-16-33)45-37-21-19-35(49-37)43(27-3-11-31(47)12-4-27)39-23-24-40(53-39)44(28-5-13-32(48)14-6-28)36-20-22-38(50-36)46(42-26-25-41(45)54-42)30-9-17-34(52-2)18-10-30/h3-26H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-.
What are the key properties of 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 744.89 g/mol, XLogP of 13.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10996265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).