30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene

C32H28S2 — CID 102242300

IUPAC30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene
SMILESc1cc2sc3ccc4cc3c2cc1CCCCc1ccc2sc3ccc(cc3c2c1)CCCC4
InChIInChI=1S/C32H28S2/c1-2-6-22-10-14-30-26(18-22)28-20-24(12-16-32(28)34-30)8-4-3-7-23-11-15-31-27(19-23)25-17-21(5-1)9-13-29(25)33-31/h9-20H,1-8H2
InChIKeyOEWBCZJVMYLHAG-UHFFFAOYSA-N
MW476.71 g/mol
LogP9.87
Rot. Bonds

About 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene

30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene (PubChem CID 102242300) has the molecular formula C32H28S2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene.

Molecular Properties

Compound Name30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene
PubChem CID102242300
Molecular FormulaC32H28S2
Molecular Weight476.71 g/mol
Exact Mass476.16
IUPAC Name30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene
SMILESc1cc2sc3ccc4cc3c2cc1CCCCc1ccc2sc3ccc(cc3c2c1)CCCC4
InChIInChI=1S/C32H28S2/c1-2-6-22-10-14-30-26(18-22)28-20-24(12-16-32(28)34-30)8-4-3-7-23-11-15-31-27(19-23)25-17-21(5-1)9-13-29(25)33-31/h9-20H,1-8H2
InChIKeyOEWBCZJVMYLHAG-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene?
The IUPAC name of 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene (CID 102242300) is 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene.
What is the SMILES notation for 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene?
The canonical SMILES for 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene is c1cc2sc3ccc4cc3c2cc1CCCCc1ccc2sc3ccc(cc3c2c1)CCCC4.
What is the InChIKey of 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene?
The InChIKey is OEWBCZJVMYLHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28S2/c1-2-6-22-10-14-30-26(18-22)28-20-24(12-16-32(28)34-30)8-4-3-7-23-11-15-31-27(19-23)25-17-21(5-1)9-13-29(25)33-31/h9-20H,1-8H2.
What are the key properties of 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene?
30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene has a molecular weight of 476.71 g/mol, XLogP of 9.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 30,32-dithiaheptacyclo[23.3.1.12,6.13,28.111,15.114,17.116,20]tetratriaconta-1(28),2,4,6(34),11(33),12,14,16,18,20(31),25(29),26-dodecaene is sourced from PubChem (CID 102242300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).