17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one

C36H27NOS — CID 164809042

IUPAC17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3C(=O)c3ccccc31)c1cccc3c1N2c1ccccc1S3
InChIInChI=1S/C36H27NOS/c1-35(2,3)22-19-20-29-28(21-22)36(25-13-6-4-11-23(25)34(38)24-12-5-7-14-26(24)36)27-15-10-18-32-33(27)37(29)30-16-8-9-17-31(30)39-32/h4-21H,1-3H3
InChIKeyOKNHGBOXMJALCM-UHFFFAOYSA-N
MW521.69 g/mol
LogP9.16
Rot. Bonds

About 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one

17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one (PubChem CID 164809042) has the molecular formula C36H27NOS and a molecular weight of 521.69 g/mol. Its IUPAC name is 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one.

Molecular Properties

Compound Name17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
PubChem CID164809042
Molecular FormulaC36H27NOS
Molecular Weight521.69 g/mol
Exact Mass521.18
IUPAC Name17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3C(=O)c3ccccc31)c1cccc3c1N2c1ccccc1S3
InChIInChI=1S/C36H27NOS/c1-35(2,3)22-19-20-29-28(21-22)36(25-13-6-4-11-23(25)34(38)24-12-5-7-14-26(24)36)27-15-10-18-32-33(27)37(29)30-16-8-9-17-31(30)39-32/h4-21H,1-3H3
InChIKeyOKNHGBOXMJALCM-UHFFFAOYSA-N
XLogP9.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one with MolForge

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Related Compounds

4-(trifluoromethyl)spiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809058
10'-oxospiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-14,9'-anthracene]-4-carbonitrile
CID 167156949
spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809024
21-phenylspiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
CID 71249547
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
spiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,10'-anthracene]-9'-one
CID 165041294
3-tert-butyl-10-phenylphenothiazine
CID 134252291
10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278333
10-(2'-phenothiazin-10-yl-9,9'-spirobi[fluorene]-4-yl)phenothiazine
CID 140915422
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)acridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159439505
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;10-(2'-fluoro-7,7'-diphenyl-9,9'-spirobi[fluorene]-2-yl)-9,9-dimethylacridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159221701
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331

Frequently Asked Questions

What is the IUPAC name of 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one?
The IUPAC name of 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one (CID 164809042) is 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one.
What is the SMILES notation for 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one?
The canonical SMILES for 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3C(=O)c3ccccc31)c1cccc3c1N2c1ccccc1S3.
What is the InChIKey of 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one?
The InChIKey is OKNHGBOXMJALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NOS/c1-35(2,3)22-19-20-29-28(21-22)36(25-13-6-4-11-23(25)34(38)24-12-5-7-14-26(24)36)27-15-10-18-32-33(27)37(29)30-16-8-9-17-31(30)39-32/h4-21H,1-3H3.
What are the key properties of 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one?
17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one has a molecular weight of 521.69 g/mol, XLogP of 9.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one is sourced from PubChem (CID 164809042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).