2-(4-methoxyphenyl)-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-undecaene

C45H30N2OS2 — CID 10952518

IUPAC2-(4-methoxyphenyl)-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-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N2OS2/c1-48-33-19-17-32(18-20-33)45-37-24-23-36(47-37)44(31-15-9-4-10-16-31)39-26-25-38(49-39)42(29-11-5-2-6-12-29)34-21-22-35(46-34)43(30-13-7-3-8-14-30)40-27-28-41(45)50-40/h2-28H,1H3/b42-34-,42-38-,43-35-,43-40-,44-36-,44-39-,45-37-,45-41-
InChIKeyBPWDFCCQHCKKDP-DVSXBXHLSA-N
MW678.88 g/mol
LogP12.80
Rot. Bonds5

About 2-(4-methoxyphenyl)-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-undecaene

2-(4-methoxyphenyl)-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-undecaene (PubChem CID 10952518) has the molecular formula C45H30N2OS2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-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-undecaene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-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-undecaene
PubChem CID10952518
Molecular FormulaC45H30N2OS2
Molecular Weight678.88 g/mol
Exact Mass678.18
IUPAC Name2-(4-methoxyphenyl)-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-undecaene
SMILESCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N2OS2/c1-48-33-19-17-32(18-20-33)45-37-24-23-36(47-37)44(31-15-9-4-10-16-31)39-26-25-38(49-39)42(29-11-5-2-6-12-29)34-21-22-35(46-34)43(30-13-7-3-8-14-30)40-27-28-41(45)50-40/h2-28H,1H3/b42-34-,42-38-,43-35-,43-40-,44-36-,44-39-,45-37-,45-41-
InChIKeyBPWDFCCQHCKKDP-DVSXBXHLSA-N
XLogP12.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-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-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-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-undecaene?
The IUPAC name of 2-(4-methoxyphenyl)-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-undecaene (CID 10952518) is 2-(4-methoxyphenyl)-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-undecaene.
What is the SMILES notation for 2-(4-methoxyphenyl)-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-undecaene?
The canonical SMILES for 2-(4-methoxyphenyl)-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-undecaene is COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-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-undecaene?
The InChIKey is BPWDFCCQHCKKDP-DVSXBXHLSA-N. The full InChI is InChI=1S/C45H30N2OS2/c1-48-33-19-17-32(18-20-33)45-37-24-23-36(47-37)44(31-15-9-4-10-16-31)39-26-25-38(49-39)42(29-11-5-2-6-12-29)34-21-22-35(46-34)43(30-13-7-3-8-14-30)40-27-28-41(45)50-40/h2-28H,1H3/b42-34-,42-38-,43-35-,43-40-,44-36-,44-39-,45-37-,45-41-.
What are the key properties of 2-(4-methoxyphenyl)-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-undecaene?
2-(4-methoxyphenyl)-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-undecaene has a molecular weight of 678.88 g/mol, XLogP of 12.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-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-undecaene is sourced from PubChem (CID 10952518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).