16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene

C28H16S — CID 57370457

IUPAC16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
SMILESc1ccc2c(c1)ccc1ccc3sc4ccc5ccc6ccccc6c5c4c3c12
InChIInChI=1S/C28H16S/c1-3-7-21-17(5-1)9-11-19-13-15-23-27(25(19)21)28-24(29-23)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyUNKICAROUFRVIX-UHFFFAOYSA-N
MW384.50 g/mol
LogP8.67
Rot. Bonds

About 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene

16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene (PubChem CID 57370457) has the molecular formula C28H16S and a molecular weight of 384.50 g/mol. Its IUPAC name is 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
PubChem CID57370457
Molecular FormulaC28H16S
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC Name16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
SMILESc1ccc2c(c1)ccc1ccc3sc4ccc5ccc6ccccc6c5c4c3c12
InChIInChI=1S/C28H16S/c1-3-7-21-17(5-1)9-11-19-13-15-23-27(25(19)21)28-24(29-23)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyUNKICAROUFRVIX-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[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene (CID 57370457) is 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene is c1ccc2c(c1)ccc1ccc3sc4ccc5ccc6ccccc6c5c4c3c12.
What is the InChIKey of 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The InChIKey is UNKICAROUFRVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S/c1-3-7-21-17(5-1)9-11-19-13-15-23-27(25(19)21)28-24(29-23)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H.
What are the key properties of 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-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[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 57370457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).