2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

C47H34N2O3S2 — CID 10985485

IUPAC2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc(s4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C47H34N2O3S2/c1-50-33-15-9-30(10-16-33)45-37-22-21-36(48-37)44(29-7-5-4-6-8-29)40-25-26-41(53-40)46(31-11-17-34(51-2)18-12-31)38-23-24-39(49-38)47(43-28-27-42(45)54-43)32-13-19-35(52-3)20-14-32/h4-28H,1-3H3/b44-36-,44-40-,45-37-,45-42-,46-38-,46-41-,47-39-,47-43-
InChIKeyVDVGAHYPACBROB-PPOYENJCSA-N
MW738.93 g/mol
LogP12.82
Rot. Bonds7

About 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene

2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (PubChem CID 10985485) has the molecular formula C47H34N2O3S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.

Molecular Properties

Compound Name2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
PubChem CID10985485
Molecular FormulaC47H34N2O3S2
Molecular Weight738.93 g/mol
Exact Mass738.20
IUPAC Name2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc(s4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C47H34N2O3S2/c1-50-33-15-9-30(10-16-33)45-37-22-21-36(48-37)44(29-7-5-4-6-8-29)40-25-26-41(53-40)46(31-11-17-34(51-2)18-12-31)38-23-24-39(49-38)47(43-28-27-42(45)54-43)32-13-19-35(52-3)20-14-32/h4-28H,1-3H3/b44-36-,44-40-,45-37-,45-42-,46-38-,46-41-,47-39-,47-43-
InChIKeyVDVGAHYPACBROB-PPOYENJCSA-N
XLogP12.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The IUPAC name of 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene (CID 10985485) is 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene.
What is the SMILES notation for 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The canonical SMILES for 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc(s4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
The InChIKey is VDVGAHYPACBROB-PPOYENJCSA-N. The full InChI is InChI=1S/C47H34N2O3S2/c1-50-33-15-9-30(10-16-33)45-37-22-21-36(48-37)44(29-7-5-4-6-8-29)40-25-26-41(53-40)46(31-11-17-34(51-2)18-12-31)38-23-24-39(49-38)47(43-28-27-42(45)54-43)32-13-19-35(52-3)20-14-32/h4-28H,1-3H3/b44-36-,44-40-,45-37-,45-42-,46-38-,46-41-,47-39-,47-43-.
What are the key properties of 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene?
2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene has a molecular weight of 738.93 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-tris(4-methoxyphenyl)-17-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene is sourced from PubChem (CID 10985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).