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]

C37H23NS — CID 135139965

IUPAC2'-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]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C37H23NS/c1-2-11-24(12-3-1)25-21-22-35-31(23-25)37(29-16-6-9-20-34(29)39-35)28-15-5-8-19-33(28)38-32-18-7-4-13-26(32)27-14-10-17-30(37)36(27)38/h1-23H
InChIKeyRMSSWWSTZPRHTG-UHFFFAOYSA-N
MW513.67 g/mol
LogP9.61
Rot. Bonds1

About 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]

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] (PubChem CID 135139965) has the molecular formula C37H23NS and a molecular weight of 513.67 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name2'-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]
PubChem CID135139965
Molecular FormulaC37H23NS
Molecular Weight513.67 g/mol
Exact Mass513.16
IUPAC Name2'-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]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C37H23NS/c1-2-11-24(12-3-1)25-21-22-35-31(23-25)37(29-16-6-9-20-34(29)39-35)28-15-5-8-19-33(28)38-32-18-7-4-13-26(32)27-14-10-17-30(37)36(27)38/h1-23H
InChIKeyRMSSWWSTZPRHTG-UHFFFAOYSA-N
XLogP9.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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] with MolForge

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Related Compounds

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
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
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
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
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
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
10'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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 134351728
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
N,N-bis(4-phenylphenyl)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]-4'-amine
CID 135140219
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.
What is the InChIKey of 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]?
The InChIKey is RMSSWWSTZPRHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NS/c1-2-11-24(12-3-1)25-21-22-35-31(23-25)37(29-16-6-9-20-34(29)39-35)28-15-5-8-19-33(28)38-32-18-7-4-13-26(32)27-14-10-17-30(37)36(27)38/h1-23H.
What are the key properties of 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]?
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] has a molecular weight of 513.67 g/mol, XLogP of 9.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 135139965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).