6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene

C46H56S2 — CID 12066705

IUPAC6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene
SMILESCC(C)(C)c1cc2c3cc1CSCc1cc4c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(cc1C4)CSCc1cc(c-2cc1C(C)(C)C)C3
InChIInChI=1S/C46H56S2/c1-43(2,3)39-19-35-27-13-28-16-33(40(20-36(28)35)44(4,5)6)25-48-26-34-18-30-14-29-17-32(24-47-23-31(39)15-27)41(45(7,8)9)21-37(29)38(30)22-42(34)46(10,11)12/h15-22H,13-14,23-26H2,1-12H3
InChIKeyAVCBOANCJAVNIO-UHFFFAOYSA-N
MW673.09 g/mol
LogP13.20
Rot. Bonds

About 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene

6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene (PubChem CID 12066705) has the molecular formula C46H56S2 and a molecular weight of 673.09 g/mol. Its IUPAC name is 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene.

Molecular Properties

Compound Name6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene
PubChem CID12066705
Molecular FormulaC46H56S2
Molecular Weight673.09 g/mol
Exact Mass672.38
IUPAC Name6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene
SMILESCC(C)(C)c1cc2c3cc1CSCc1cc4c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(cc1C4)CSCc1cc(c-2cc1C(C)(C)C)C3
InChIInChI=1S/C46H56S2/c1-43(2,3)39-19-35-27-13-28-16-33(40(20-36(28)35)44(4,5)6)25-48-26-34-18-30-14-29-17-32(24-47-23-31(39)15-27)41(45(7,8)9)21-37(29)38(30)22-42(34)46(10,11)12/h15-22H,13-14,23-26H2,1-12H3
InChIKeyAVCBOANCJAVNIO-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.09
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene?
The IUPAC name of 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene (CID 12066705) is 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene.
What is the SMILES notation for 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene?
The canonical SMILES for 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene is CC(C)(C)c1cc2c3cc1CSCc1cc4c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(cc1C4)CSCc1cc(c-2cc1C(C)(C)C)C3.
What is the InChIKey of 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene?
The InChIKey is AVCBOANCJAVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56S2/c1-43(2,3)39-19-35-27-13-28-16-33(40(20-36(28)35)44(4,5)6)25-48-26-34-18-30-14-29-17-32(24-47-23-31(39)15-27)41(45(7,8)9)21-37(29)38(30)22-42(34)46(10,11)12/h15-22H,13-14,23-26H2,1-12H3.
What are the key properties of 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene?
6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene has a molecular weight of 673.09 g/mol, XLogP of 13.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,20,26-tetratert-butyl-9,23-dithiaheptacyclo[23.3.1.13,7.111,15.117,21.04,28.014,18]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene is sourced from PubChem (CID 12066705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).