1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone

C40H28N2O2S2 — CID 58340043

IUPAC1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(C(C)=O)ccc2c1n4-c1ccc(C)cc1
InChIInChI=1S/C40H28N2O2S2/c1-21-5-11-27(12-6-21)41-33-19-32-34(20-31(33)39-37(41)29-15-9-25(23(3)43)17-35(29)45-39)42(28-13-7-22(2)8-14-28)38-30-16-10-26(24(4)44)18-36(30)46-40(32)38/h5-20H,1-4H3
InChIKeyWOOOTRBDVWUACD-UHFFFAOYSA-N
MW632.81 g/mol
LogP11.33
Rot. Bonds4

About 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone

1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone (PubChem CID 58340043) has the molecular formula C40H28N2O2S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone.

Molecular Properties

Compound Name1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone
PubChem CID58340043
Molecular FormulaC40H28N2O2S2
Molecular Weight632.81 g/mol
Exact Mass632.16
IUPAC Name1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(C(C)=O)ccc2c1n4-c1ccc(C)cc1
InChIInChI=1S/C40H28N2O2S2/c1-21-5-11-27(12-6-21)41-33-19-32-34(20-31(33)39-37(41)29-15-9-25(23(3)43)17-35(29)45-39)42(28-13-7-22(2)8-14-28)38-30-16-10-26(24(4)44)18-36(30)46-40(32)38/h5-20H,1-4H3
InChIKeyWOOOTRBDVWUACD-UHFFFAOYSA-N
XLogP11.33
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone?
The IUPAC name of 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone (CID 58340043) is 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone.
What is the SMILES notation for 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone?
The canonical SMILES for 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone is CC(=O)c1ccc2c(c1)sc1c3cc4c(cc3n(-c3ccc(C)cc3)c21)c1sc2cc(C(C)=O)ccc2c1n4-c1ccc(C)cc1.
What is the InChIKey of 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone?
The InChIKey is WOOOTRBDVWUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O2S2/c1-21-5-11-27(12-6-21)41-33-19-32-34(20-31(33)39-37(41)29-15-9-25(23(3)43)17-35(29)45-39)42(28-13-7-22(2)8-14-28)38-30-16-10-26(24(4)44)18-36(30)46-40(32)38/h5-20H,1-4H3.
What are the key properties of 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone?
1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone has a molecular weight of 632.81 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[21-acetyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaen-8-yl]ethanone is sourced from PubChem (CID 58340043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).