5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C23H18S — CID 134909158

IUPAC5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1c3cc(C)ccc3sc21
InChIInChI=1S/C23H18S/c1-13-4-7-16-18(10-13)19-11-14(2)5-8-17(19)23-22(16)20-12-15(3)6-9-21(20)24-23/h4-12H,1-3H3
InChIKeyBUHAETZHRMXSLN-UHFFFAOYSA-N
MW326.46 g/mol
LogP7.29
Rot. Bonds

About 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene

5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 134909158) has the molecular formula C23H18S and a molecular weight of 326.46 g/mol. Its IUPAC name is 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
PubChem CID134909158
Molecular FormulaC23H18S
Molecular Weight326.46 g/mol
Exact Mass326.11
IUPAC Name5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1c3cc(C)ccc3sc21
InChIInChI=1S/C23H18S/c1-13-4-7-16-18(10-13)19-11-14(2)5-8-17(19)23-22(16)20-12-15(3)6-9-21(20)24-23/h4-12H,1-3H3
InChIKeyBUHAETZHRMXSLN-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene with MolForge

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Related Compounds

(8-methylnaphtho[1,2-b][1]benzothiol-6-yl)methanol
CID 13248494
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383923
5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole
CID 144754245
3,8-dimethyldibenzothiophene-1-carbaldehyde
CID 135053414
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
CID 138662442
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727

Frequently Asked Questions

What is the IUPAC name of 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 134909158) is 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene is Cc1ccc2c(c1)c1cc(C)ccc1c1c3cc(C)ccc3sc21.
What is the InChIKey of 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
The InChIKey is BUHAETZHRMXSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18S/c1-13-4-7-16-18(10-13)19-11-14(2)5-8-17(19)23-22(16)20-12-15(3)6-9-21(20)24-23/h4-12H,1-3H3.
What are the key properties of 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene?
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 326.46 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 134909158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).