23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene

C52H34N4S2 — CID 71023395

IUPAC23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
SMILESCC1(C)c2sc3ccc4ncccc4c3c2-n2c3ccc(-c4ccc5c(c4)c4cccc6c4n5-c4c(sc5ccc7ncccc7c45)C6(C)C)cc3c3cccc1c32
InChIInChI=1S/C52H34N4S2/c1-51(2)35-13-5-9-29-33-25-27(15-19-39(33)55(45(29)35)47-43-31-11-7-23-53-37(31)17-21-41(43)57-49(47)51)28-16-20-40-34(26-28)30-10-6-14-36-46(30)56(40)48-44-32-12-8-24-54-38(32)18-22-42(44)58-50(48)52(36,3)4/h5-26H,1-4H3
InChIKeyYYLXXSPVYDEEMB-UHFFFAOYSA-N
MW779.01 g/mol
LogP14.35
Rot. Bonds1

About 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene

23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene (PubChem CID 71023395) has the molecular formula C52H34N4S2 and a molecular weight of 779.01 g/mol. Its IUPAC name is 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene.

Molecular Properties

Compound Name23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
PubChem CID71023395
Molecular FormulaC52H34N4S2
Molecular Weight779.01 g/mol
Exact Mass778.22
IUPAC Name23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
SMILESCC1(C)c2sc3ccc4ncccc4c3c2-n2c3ccc(-c4ccc5c(c4)c4cccc6c4n5-c4c(sc5ccc7ncccc7c45)C6(C)C)cc3c3cccc1c32
InChIInChI=1S/C52H34N4S2/c1-51(2)35-13-5-9-29-33-25-27(15-19-39(33)55(45(29)35)47-43-31-11-7-23-53-37(31)17-21-41(43)57-49(47)51)28-16-20-40-34(26-28)30-10-6-14-36-46(30)56(40)48-44-32-12-8-24-54-38(32)18-22-42(44)58-50(48)52(36,3)4/h5-26H,1-4H3
InChIKeyYYLXXSPVYDEEMB-UHFFFAOYSA-N
XLogP14.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.01
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The IUPAC name of 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene (CID 71023395) is 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene.
What is the SMILES notation for 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The canonical SMILES for 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene is CC1(C)c2sc3ccc4ncccc4c3c2-n2c3ccc(-c4ccc5c(c4)c4cccc6c4n5-c4c(sc5ccc7ncccc7c45)C6(C)C)cc3c3cccc1c32.
What is the InChIKey of 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The InChIKey is YYLXXSPVYDEEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4S2/c1-51(2)35-13-5-9-29-33-25-27(15-19-39(33)55(45(29)35)47-43-31-11-7-23-53-37(31)17-21-41(43)57-49(47)51)28-16-20-40-34(26-28)30-10-6-14-36-46(30)56(40)48-44-32-12-8-24-54-38(32)18-22-42(44)58-50(48)52(36,3)4/h5-26H,1-4H3.
What are the key properties of 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene has a molecular weight of 779.01 g/mol, XLogP of 14.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene is sourced from PubChem (CID 71023395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).