3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one

C44H25NOS — CID 164757627

IUPAC3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C1(c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc21)c1ccccc1-3
InChIInChI=1S/C44H25NOS/c46-43-31-15-5-10-20-41(31)47-42-25-33-28-12-2-7-17-36(28)44(38(33)24-34(42)43)35-16-6-1-11-27(35)32-23-26(21-22-37(32)44)45-39-18-8-3-13-29(39)30-14-4-9-19-40(30)45/h1-25H
InChIKeyIJYDMLYNDMZQAL-UHFFFAOYSA-N
MW615.76 g/mol
LogP10.86
Rot. Bonds1

About 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one

3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one (PubChem CID 164757627) has the molecular formula C44H25NOS and a molecular weight of 615.76 g/mol. Its IUPAC name is 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one.

Molecular Properties

Compound Name3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
PubChem CID164757627
Molecular FormulaC44H25NOS
Molecular Weight615.76 g/mol
Exact Mass615.17
IUPAC Name3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C1(c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc21)c1ccccc1-3
InChIInChI=1S/C44H25NOS/c46-43-31-15-5-10-20-41(31)47-42-25-33-28-12-2-7-17-36(28)44(38(33)24-34(42)43)35-16-6-1-11-27(35)32-23-26(21-22-37(32)44)45-39-18-8-3-13-29(39)30-14-4-9-19-40(30)45/h1-25H
InChIKeyIJYDMLYNDMZQAL-UHFFFAOYSA-N
XLogP10.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-carbazol-9-yl-7,7,12,12-tetramethylnaphtho[2,3-b]thioxanthen-14-one
CID 164850182
9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
CID 164850130
10,10-diphenyl-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 164838771
9-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole
CID 171736760
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
CID 121337058
9-(6-carbazol-9-yl-9,9'-spirobi[fluorene]-3-yl)carbazole;9-(9,9'-spirobi[fluorene]-3-yl)carbazole;2-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran;2-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophene
CID 158488160
7,18-ditert-butyl-3'-carbazol-9-ylspiro[21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
CID 164757641
4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
CID 164757699
3',6'-ditert-butyl-10'-phenylspiro[14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-acridine]-21-one
CID 164838766
3,6-di(carbazol-9-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 122367921
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788

Frequently Asked Questions

What is the IUPAC name of 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?
The IUPAC name of 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one (CID 164757627) is 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one.
What is the SMILES notation for 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?
The canonical SMILES for 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one is O=c1c2ccccc2sc2cc3c(cc12)C1(c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)ccc21)c1ccccc1-3.
What is the InChIKey of 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?
The InChIKey is IJYDMLYNDMZQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NOS/c46-43-31-15-5-10-20-41(31)47-42-25-33-28-12-2-7-17-36(28)44(38(33)24-34(42)43)35-16-6-1-11-27(35)32-23-26(21-22-37(32)44)45-39-18-8-3-13-29(39)30-14-4-9-19-40(30)45/h1-25H.
What are the key properties of 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?
3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one has a molecular weight of 615.76 g/mol, XLogP of 10.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one is sourced from PubChem (CID 164757627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).