10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one

C26H16OS — CID 164757657

IUPAC10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C26H16OS/c27-26-19-12-6-7-13-23(19)28-24-15-20-17-10-4-5-11-18(17)25(21(20)14-22(24)26)16-8-2-1-3-9-16/h1-15,25H
InChIKeyAAODCQNBPTZLJF-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.58
Rot. Bonds1

About 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one

10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one (PubChem CID 164757657) has the molecular formula C26H16OS and a molecular weight of 376.48 g/mol. Its IUPAC name is 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
PubChem CID164757657
Molecular FormulaC26H16OS
Molecular Weight376.48 g/mol
Exact Mass376.09
IUPAC Name10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C26H16OS/c27-26-19-12-6-7-13-23(19)28-24-15-20-17-10-4-5-11-18(17)25(21(20)14-22(24)26)16-8-2-1-3-9-16/h1-15,25H
InChIKeyAAODCQNBPTZLJF-UHFFFAOYSA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one?
The IUPAC name of 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one (CID 164757657) is 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one.
What is the SMILES notation for 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one?
The canonical SMILES for 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one is O=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)c1ccccc1-3.
What is the InChIKey of 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one?
The InChIKey is AAODCQNBPTZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16OS/c27-26-19-12-6-7-13-23(19)28-24-15-20-17-10-4-5-11-18(17)25(21(20)14-22(24)26)16-8-2-1-3-9-16/h1-15,25H.
What are the key properties of 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one?
10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one has a molecular weight of 376.48 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one is sourced from PubChem (CID 164757657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).