4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C53H36N2S — CID 166996084

IUPAC4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)c4)cccc32)c2ccccc21
InChIInChI=1S/C53H36N2S/c1-52(2)40-19-4-6-21-42(40)53(43-22-7-5-20-41(43)52)44-23-8-12-28-49(44)56-50-36(18-14-24-45(50)53)35-16-13-15-33(31-35)34-29-30-37-38-17-3-10-26-47(38)55-48-27-11-9-25-46(48)54-51(55)39(37)32-34/h3-32H,1-2H3
InChIKeyVZIXLJQNYVRNQV-UHFFFAOYSA-N
MW732.95 g/mol
LogP13.61
Rot. Bonds2

About 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 166996084) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID166996084
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)c4)cccc32)c2ccccc21
InChIInChI=1S/C53H36N2S/c1-52(2)40-19-4-6-21-42(40)53(43-22-7-5-20-41(43)52)44-23-8-12-28-49(44)56-50-36(18-14-24-45(50)53)35-16-13-15-33(31-35)34-29-30-37-38-17-3-10-26-47(38)55-48-27-11-9-25-46(48)54-51(55)39(37)32-34/h3-32H,1-2H3
InChIKeyVZIXLJQNYVRNQV-UHFFFAOYSA-N
XLogP13.61
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 146494903
4'-(9,9-dimethylfluoren-2-yl)-5-(9-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'-ylphenanthren-3-yl)spiro[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]
CID 163805630
4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 140947174
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
14-(9,9-dimethylfluoren-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(3-naphthalen-2-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(6-naphthalen-2-yl-2-pyridinyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 162256906
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432946
4-(7'-diphenylphosphoryl-9,9'-spirobi[fluorene]-2'-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;5-(7'-diphenylphosphoryl-9,9'-spirobi[fluorene]-2'-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;10-(7'-diphenylphosphoryl-9,9'-spirobi[fluorene]-2'-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene;11-(7'-diphenylphosphoryl-9,9'-spirobi[fluorene]-2'-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 159924016
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
13-(9,9-dimethylfluoren-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533773
9-phenyl-3-(1-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698293
4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 155765182

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 166996084) is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)c2ccccc2C2(c3ccccc3Sc3c(-c4cccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)c4)cccc32)c2ccccc21.
What is the InChIKey of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is VZIXLJQNYVRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-52(2)40-19-4-6-21-42(40)53(43-22-7-5-20-41(43)52)44-23-8-12-28-49(44)56-50-36(18-14-24-45(50)53)35-16-13-15-33(31-35)34-29-30-37-38-17-3-10-26-47(38)55-48-27-11-9-25-46(48)54-51(55)39(37)32-34/h3-32H,1-2H3.
What are the key properties of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 732.95 g/mol, XLogP of 13.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 166996084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).