2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid

C46H30N2O3S2 — CID 11061577

IUPAC2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N2O3S2/c49-42(50)28-51-33-18-16-32(17-19-33)46-37-23-22-36(48-37)45(31-14-8-3-9-15-31)39-25-24-38(52-39)43(29-10-4-1-5-11-29)34-20-21-35(47-34)44(30-12-6-2-7-13-30)40-26-27-41(46)53-40/h1-27H,28H2,(H,49,50)/b43-34-,43-38-,44-35-,44-40-,45-36-,45-39-,46-37-,46-41-
InChIKeyMFQXHQAPYZHTKZ-LBPAEDHKSA-N
MW722.89 g/mol
LogP12.25
Rot. Bonds7

About 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid

2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid (PubChem CID 11061577) has the molecular formula C46H30N2O3S2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid
PubChem CID11061577
Molecular FormulaC46H30N2O3S2
Molecular Weight722.89 g/mol
Exact Mass722.17
IUPAC Name2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H30N2O3S2/c49-42(50)28-51-33-18-16-32(17-19-33)46-37-23-22-36(48-37)45(31-14-8-3-9-15-31)39-25-24-38(52-39)43(29-10-4-1-5-11-29)34-20-21-35(47-34)44(30-12-6-2-7-13-30)40-26-27-41(46)53-40/h1-27H,28H2,(H,49,50)/b43-34-,43-38-,44-35-,44-40-,45-36-,45-39-,46-37-,46-41-
InChIKeyMFQXHQAPYZHTKZ-LBPAEDHKSA-N
XLogP12.25
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid (CID 11061577) is 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid?
The InChIKey is MFQXHQAPYZHTKZ-LBPAEDHKSA-N. The full InChI is InChI=1S/C46H30N2O3S2/c49-42(50)28-51-33-18-16-32(17-19-33)46-37-23-22-36(48-37)45(31-14-8-3-9-15-31)39-25-24-38(52-39)43(29-10-4-1-5-11-29)34-20-21-35(47-34)44(30-12-6-2-7-13-30)40-26-27-41(46)53-40/h1-27H,28H2,(H,49,50)/b43-34-,43-38-,44-35-,44-40-,45-36-,45-39-,46-37-,46-41-.
What are the key properties of 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid?
2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid has a molecular weight of 722.89 g/mol, XLogP of 12.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,12,17-triphenyl-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-undecaen-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 11061577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).