2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

C37H22FNS — CID 135139985

IUPAC2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
SMILESFc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C37H22FNS/c38-25-19-16-23(17-20-25)24-18-21-35-31(22-24)37(29-11-3-6-15-34(29)40-35)28-10-2-5-14-33(28)39-32-13-4-1-8-26(32)27-9-7-12-30(37)36(27)39/h1-22H
InChIKeyRBUDWCOFGSAQMI-UHFFFAOYSA-N
MW531.66 g/mol
LogP9.75
Rot. Bonds1

About 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (PubChem CID 135139985) has the molecular formula C37H22FNS and a molecular weight of 531.66 g/mol. Its IUPAC name is 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].

Molecular Properties

Compound Name2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
PubChem CID135139985
Molecular FormulaC37H22FNS
Molecular Weight531.66 g/mol
Exact Mass531.15
IUPAC Name2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
SMILESFc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C37H22FNS/c38-25-19-16-23(17-20-25)24-18-21-35-31(22-24)37(29-11-3-6-15-34(29)40-35)28-10-2-5-14-33(28)39-32-13-4-1-8-26(32)27-9-7-12-30(37)36(27)39/h1-22H
InChIKeyRBUDWCOFGSAQMI-UHFFFAOYSA-N
XLogP9.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] with MolForge

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Related Compounds

2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
2'-(3-benzylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 145313640
2'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135140007
2'-(4-benzylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];ethylbenzene;hydrazine
CID 145313758
2'-(9,9-dimethylfluoren-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139987
2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
CID 140878624
6'-(2',7'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-5-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,13'-2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene]
CID 135143671
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351794
10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351698
2'-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 146519592
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351939
10'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351546

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?
The IUPAC name of 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (CID 135139985) is 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].
What is the SMILES notation for 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?
The canonical SMILES for 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is Fc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.
What is the InChIKey of 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?
The InChIKey is RBUDWCOFGSAQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22FNS/c38-25-19-16-23(17-20-25)24-18-21-35-31(22-24)37(29-11-3-6-15-34(29)40-35)28-10-2-5-14-33(28)39-32-13-4-1-8-26(32)27-9-7-12-30(37)36(27)39/h1-22H.
What are the key properties of 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?
2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] has a molecular weight of 531.66 g/mol, XLogP of 9.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is sourced from PubChem (CID 135139985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).