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

C32H20OS — CID 164838771

IUPAC10,10-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
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C32H20OS/c33-31-24-16-8-10-18-29(24)34-30-20-25-23-15-7-9-17-27(23)32(28(25)19-26(30)31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-20H
InChIKeyLXFIPZZFAKJLDS-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.78
Rot. Bonds2

About 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

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 (PubChem CID 164838771) has the molecular formula C32H20OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10-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
PubChem CID164838771
Molecular FormulaC32H20OS
Molecular Weight452.58 g/mol
Exact Mass452.12
IUPAC Name10,10-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
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccccc1-3
InChIInChI=1S/C32H20OS/c33-31-24-16-8-10-18-29(24)34-30-20-25-23-15-7-9-17-27(23)32(28(25)19-26(30)31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-20H
InChIKeyLXFIPZZFAKJLDS-UHFFFAOYSA-N
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
CID 164850130
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
7-chloro-11,11-diphenylfluoreno[3,2-b][1]benzothiole
CID 163413973
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)dibenzothiophen-2-amine
CID 121423623
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
11'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 130463583
3-spiro[acridine-9,9'-fluorene]-10-ylthioxanthen-9-one
CID 121337058
3-[5-(9-oxothioxanthen-3-yl)-7,7,14,14-tetraphenylquinolino[2,3-b]acridin-12-yl]thioxanthen-9-one
CID 130396356
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
18-tert-butyl-3'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15(20),16,18-nonaene-10,9'-fluorene]-14-one
CID 164757620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is LXFIPZZFAKJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20OS/c33-31-24-16-8-10-18-29(24)34-30-20-25-23-15-7-9-17-27(23)32(28(25)19-26(30)31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-20H.
What are the key properties of 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?
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 has a molecular weight of 452.58 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).