21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene

C27H15NS — CID 139436486

IUPAC21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c3ncccc3c3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C27H15NS/c1-2-7-17-16(6-1)11-12-20-26(17)23-14-22-18-8-3-4-10-24(18)29-25(22)15-21(23)19-9-5-13-28-27(19)20/h1-15H
InChIKeyPXPNDJOZIGKSGO-UHFFFAOYSA-N
MW385.49 g/mol
LogP8.06
Rot. Bonds

About 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene

21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene (PubChem CID 139436486) has the molecular formula C27H15NS and a molecular weight of 385.49 g/mol. Its IUPAC name is 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
PubChem CID139436486
Molecular FormulaC27H15NS
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC Name21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
SMILESc1ccc2c(c1)ccc1c3ncccc3c3cc4sc5ccccc5c4cc3c21
InChIInChI=1S/C27H15NS/c1-2-7-17-16(6-1)11-12-20-26(17)23-14-22-18-8-3-4-10-24(18)29-25(22)15-21(23)19-9-5-13-28-27(19)20/h1-15H
InChIKeyPXPNDJOZIGKSGO-UHFFFAOYSA-N
XLogP8.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene?
The IUPAC name of 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene (CID 139436486) is 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene.
What is the SMILES notation for 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene?
The canonical SMILES for 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene is c1ccc2c(c1)ccc1c3ncccc3c3cc4sc5ccccc5c4cc3c21.
What is the InChIKey of 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene?
The InChIKey is PXPNDJOZIGKSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NS/c1-2-7-17-16(6-1)11-12-20-26(17)23-14-22-18-8-3-4-10-24(18)29-25(22)15-21(23)19-9-5-13-28-27(19)20/h1-15H.
What are the key properties of 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene?
21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene has a molecular weight of 385.49 g/mol, XLogP of 8.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 139436486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).