2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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

C46H32N2O2S2 — CID 10887036

IUPAC2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N2O2S2/c1-49-33-17-13-31(14-18-33)45-37-23-21-35(47-37)43(29-9-5-3-6-10-29)39-25-26-40(51-39)44(30-11-7-4-8-12-30)36-22-24-38(48-36)46(42-28-27-41(45)52-42)32-15-19-34(50-2)20-16-32/h3-28H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-
InChIKeyHCRIRIAWDRSRTB-DXYHBFHASA-N
MW708.91 g/mol
LogP12.81
Rot. Bonds6

About 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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

2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 10887036) has the molecular formula C46H32N2O2S2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 Name2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 CID10887036
Molecular FormulaC46H32N2O2S2
Molecular Weight708.91 g/mol
Exact Mass708.19
IUPAC Name2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C46H32N2O2S2/c1-49-33-17-13-31(14-18-33)45-37-23-21-35(47-37)43(29-9-5-3-6-10-29)39-25-26-40(51-39)44(30-11-7-4-8-12-30)36-22-24-38(48-36)46(42-28-27-41(45)52-42)32-15-19-34(50-2)20-16-32/h3-28H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-
InChIKeyHCRIRIAWDRSRTB-DXYHBFHASA-N
XLogP12.81
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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

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Frequently Asked Questions

What is the IUPAC name of 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 10887036) is 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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(-c5ccc(OC)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 HCRIRIAWDRSRTB-DXYHBFHASA-N. The full InChI is InChI=1S/C46H32N2O2S2/c1-49-33-17-13-31(14-18-33)45-37-23-21-35(47-37)43(29-9-5-3-6-10-29)39-25-26-40(51-39)44(30-11-7-4-8-12-30)36-22-24-38(48-36)46(42-28-27-41(45)52-42)32-15-19-34(50-2)20-16-32/h3-28H,1-2H3/b43-35-,43-39-,44-36-,44-40-,45-37-,45-41-,46-38-,46-42-.
What are the key properties of 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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?
2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 708.91 g/mol, XLogP of 12.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-bis(4-methoxyphenyl)-7,12-diphenyl-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 10887036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).