2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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

C43H29N5OS — CID 136609861

IUPAC2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C43H29N5OS/c1-49-29-15-13-28(14-16-29)41-33-18-20-35(47-33)43(31-12-6-8-26-45-31)37-22-21-36(48-37)42(30-11-5-7-25-44-30)34-19-17-32(46-34)40(27-9-3-2-4-10-27)38-23-24-39(41)50-38/h2-26,48H,1H3/b40-32-,40-38-,41-33-,41-39-,42-34-,42-36-,43-35-,43-37-
InChIKeyNCXKROJZVDKLQD-BRNXZHICSA-N
MW663.81 g/mol
LogP10.86
Rot. Bonds5

About 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 136609861) has the molecular formula C43H29N5OS and a molecular weight of 663.81 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 CID136609861
Molecular FormulaC43H29N5OS
Molecular Weight663.81 g/mol
Exact Mass663.21
IUPAC Name2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C43H29N5OS/c1-49-29-15-13-28(14-16-29)41-33-18-20-35(47-33)43(31-12-6-8-26-45-31)37-22-21-36(48-37)42(30-11-5-7-25-44-30)34-19-17-32(46-34)40(27-9-3-2-4-10-27)38-23-24-39(41)50-38/h2-26,48H,1H3/b40-32-,40-38-,41-33-,41-39-,42-34-,42-36-,43-35-,43-37-
InChIKeyNCXKROJZVDKLQD-BRNXZHICSA-N
XLogP10.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 136609861) is 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 NCXKROJZVDKLQD-BRNXZHICSA-N. The full InChI is InChI=1S/C43H29N5OS/c1-49-29-15-13-28(14-16-29)41-33-18-20-35(47-33)43(31-12-6-8-26-45-31)37-22-21-36(48-37)42(30-11-5-7-25-44-30)34-19-17-32(46-34)40(27-9-3-2-4-10-27)38-23-24-39(41)50-38/h2-26,48H,1H3/b40-32-,40-38-,41-33-,41-39-,42-34-,42-36-,43-35-,43-37-.
What are the key properties of 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 663.81 g/mol, XLogP of 10.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-17-phenyl-7,12-dipyridin-2-yl-21-thia-22,23,24-triazapentacyclo[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 136609861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).