16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

C28H16S — CID 15678339

IUPAC16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1c2sc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C28H16S/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)29-27/h1-16H
InChIKeyXVVNDPCXBLFCTC-UHFFFAOYSA-N
MW384.50 g/mol
LogP8.67
Rot. Bonds

About 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (PubChem CID 15678339) has the molecular formula C28H16S and a molecular weight of 384.50 g/mol. Its IUPAC name is 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
PubChem CID15678339
Molecular FormulaC28H16S
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC Name16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESc1ccc2c(c1)c1ccccc1c1c2sc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C28H16S/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)29-27/h1-16H
InChIKeyXVVNDPCXBLFCTC-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (CID 15678339) is 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is c1ccc2c(c1)c1ccccc1c1c2sc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The InChIKey is XVVNDPCXBLFCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)29-27/h1-16H.
What are the key properties of 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene has a molecular weight of 384.50 g/mol, XLogP of 8.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thiaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 15678339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).