1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C24H22S — CID 13181153

IUPAC1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCC(C)(C)SC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C24H22S/c1-23(2,3)25-24-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24)18-12-6-9-15-21(18)24/h4-15,22H,1-3H3
InChIKeyNINDJWVSEOAKDO-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.32
Rot. Bonds1

About 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 13181153) has the molecular formula C24H22S and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID13181153
Molecular FormulaC24H22S
Molecular Weight342.51 g/mol
Exact Mass342.14
IUPAC Name1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCC(C)(C)SC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C24H22S/c1-23(2,3)25-24-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24)18-12-6-9-15-21(18)24/h4-15,22H,1-3H3
InChIKeyNINDJWVSEOAKDO-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 13181153) is 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is CC(C)(C)SC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is NINDJWVSEOAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22S/c1-23(2,3)25-24-19-13-7-4-10-16(19)22(17-11-5-8-14-20(17)24)18-12-6-9-15-21(18)24/h4-15,22H,1-3H3.
What are the key properties of 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 342.51 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 13181153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).