2-(4-methoxyphenyl)-17-phenyl-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

C33H23N3OS — CID 71222398

IUPAC2-(4-methoxyphenyl)-17-phenyl-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(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C33H23N3OS/c1-37-27-13-7-22(8-14-27)33-29-16-12-26(36-29)20-24-10-9-23(34-24)19-25-11-15-28(35-25)32(21-5-3-2-4-6-21)30-17-18-31(33)38-30/h2-20,34H,1H3/b23-19-,24-20-,25-19-,26-20-,32-28-,32-30-,33-29-,33-31-
InChIKeyMSJDELDADSHFBZ-BCJHWKBHSA-N
MW509.63 g/mol
LogP8.73
Rot. Bonds3

About 2-(4-methoxyphenyl)-17-phenyl-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-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 71222398) has the molecular formula C33H23N3OS and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-17-phenyl-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-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 CID71222398
Molecular FormulaC33H23N3OS
Molecular Weight509.63 g/mol
Exact Mass509.16
IUPAC Name2-(4-methoxyphenyl)-17-phenyl-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(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C33H23N3OS/c1-37-27-13-7-22(8-14-27)33-29-16-12-26(36-29)20-24-10-9-23(34-24)19-25-11-15-28(35-25)32(21-5-3-2-4-6-21)30-17-18-31(33)38-30/h2-20,34H,1H3/b23-19-,24-20-,25-19-,26-20-,32-28-,32-30-,33-29-,33-31-
InChIKeyMSJDELDADSHFBZ-BCJHWKBHSA-N
XLogP8.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxyphenyl)-17-phenyl-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-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-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 71222398) is 2-(4-methoxyphenyl)-17-phenyl-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-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-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(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C=C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-17-phenyl-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 MSJDELDADSHFBZ-BCJHWKBHSA-N. The full InChI is InChI=1S/C33H23N3OS/c1-37-27-13-7-22(8-14-27)33-29-16-12-26(36-29)20-24-10-9-23(34-24)19-25-11-15-28(35-25)32(21-5-3-2-4-6-21)30-17-18-31(33)38-30/h2-20,34H,1H3/b23-19-,24-20-,25-19-,26-20-,32-28-,32-30-,33-29-,33-31-.
What are the key properties of 2-(4-methoxyphenyl)-17-phenyl-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-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 509.63 g/mol, XLogP of 8.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-17-phenyl-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 71222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).