7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene

C32H20S2 — CID 88899383

IUPAC7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene
SMILESCC1=Cc2sc3c(c2CC1)c1cccc2c1c3c1cccc3c4c5ccc(C)cc5sc4c2c31
InChIInChI=1S/C32H20S2/c1-15-9-11-17-23(13-15)33-31-27(17)19-5-3-8-22-25(19)29(31)21-7-4-6-20-26(21)30(22)32-28(20)18-12-10-16(2)14-24(18)34-32/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyAKSILOWWRAJCLG-UHFFFAOYSA-N
MW468.65 g/mol
LogP10.42
Rot. Bonds

About 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene

7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene (PubChem CID 88899383) has the molecular formula C32H20S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene.

Molecular Properties

Compound Name7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene
PubChem CID88899383
Molecular FormulaC32H20S2
Molecular Weight468.65 g/mol
Exact Mass468.10
IUPAC Name7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene
SMILESCC1=Cc2sc3c(c2CC1)c1cccc2c1c3c1cccc3c4c5ccc(C)cc5sc4c2c31
InChIInChI=1S/C32H20S2/c1-15-9-11-17-23(13-15)33-31-27(17)19-5-3-8-22-25(19)29(31)21-7-4-6-20-26(21)30(22)32-28(20)18-12-10-16(2)14-24(18)34-32/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyAKSILOWWRAJCLG-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene?
The IUPAC name of 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene (CID 88899383) is 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene.
What is the SMILES notation for 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene?
The canonical SMILES for 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene is CC1=Cc2sc3c(c2CC1)c1cccc2c1c3c1cccc3c4c5ccc(C)cc5sc4c2c31.
What is the InChIKey of 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene?
The InChIKey is AKSILOWWRAJCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20S2/c1-15-9-11-17-23(13-15)33-31-27(17)19-5-3-8-22-25(19)29(31)21-7-4-6-20-26(21)30(22)32-28(20)18-12-10-16(2)14-24(18)34-32/h3-9,11,13-14H,10,12H2,1-2H3.
What are the key properties of 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene?
7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene has a molecular weight of 468.65 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-dimethyl-4,19-dithianonacyclo[15.13.1.12,12.03,11.05,10.018,26.020,25.027,31.016,32]dotriaconta-1,3(11),5(10),6,8,12(32),13,15,17(31),18(26),20(25),21,27,29-tetradecaene is sourced from PubChem (CID 88899383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).