14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene

C27H14ClNS — CID 10093563

IUPAC14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene
SMILESClc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3c3ccccc3c12
InChIInChI=1S/C27H14ClNS/c28-27-26-24(22-16-8-2-1-7-15(16)13-14-21(22)29-27)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)25(23)30-26/h1-14H
InChIKeyHGJDJVBQLFXAIX-UHFFFAOYSA-N
MW419.94 g/mol
LogP8.72
Rot. Bonds

About 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene

14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene (PubChem CID 10093563) has the molecular formula C27H14ClNS and a molecular weight of 419.94 g/mol. Its IUPAC name is 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene
PubChem CID10093563
Molecular FormulaC27H14ClNS
Molecular Weight419.94 g/mol
Exact Mass419.05
IUPAC Name14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene
SMILESClc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3c3ccccc3c12
InChIInChI=1S/C27H14ClNS/c28-27-26-24(22-16-8-2-1-7-15(16)13-14-21(22)29-27)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)25(23)30-26/h1-14H
InChIKeyHGJDJVBQLFXAIX-UHFFFAOYSA-N
XLogP8.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene (CID 10093563) is 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene is Clc1nc2ccc3ccccc3c2c2c1sc1c3ccccc3c3ccccc3c12.
What is the InChIKey of 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene?
The InChIKey is HGJDJVBQLFXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClNS/c28-27-26-24(22-16-8-2-1-7-15(16)13-14-21(22)29-27)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)25(23)30-26/h1-14H.
What are the key properties of 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene?
14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene has a molecular weight of 419.94 g/mol, XLogP of 8.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-16-thia-13-azaheptacyclo[15.12.0.02,15.03,12.04,9.018,23.024,29]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 10093563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).