12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C26H17S+ — CID 155647565

IUPAC12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-[s+]2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C26H17S/c1-2-12-22(13-3-1)27-25-16-20-10-6-4-8-18(20)14-23(25)24-15-19-9-5-7-11-21(19)17-26(24)27/h1-17H/q+1
InChIKeyWYWFPIQAXVEFQS-UHFFFAOYSA-N
MW361.49 g/mol
LogP8.04
Rot. Bonds1

About 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155647565) has the molecular formula C26H17S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID155647565
Molecular FormulaC26H17S+
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Name12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-[s+]2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C26H17S/c1-2-12-22(13-3-1)27-25-16-20-10-6-4-8-18(20)14-23(25)24-15-19-9-5-7-11-21(19)17-26(24)27/h1-17H/q+1
InChIKeyWYWFPIQAXVEFQS-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 155647570
1-phenylbenzo[f][1]benzothiol-1-ium
CID 166044374
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
10-phenylthioxanthen-10-ium-9-one
CID 18471230
CID 158474185
CID 158474185
6,13-dimethylpentacene;ethane
CID 123724624
anthracene;benzene;naphthalene
CID 142706236
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
6,13-dibenzylidenepentacene
CID 142681968
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155647565) is 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-[s+]2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc1.
What is the InChIKey of 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is WYWFPIQAXVEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17S/c1-2-12-22(13-3-1)27-25-16-20-10-6-4-8-18(20)14-23(25)24-15-19-9-5-7-11-21(19)17-26(24)27/h1-17H/q+1.
What are the key properties of 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 361.49 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155647565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).