6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

C29H23S+ — CID 177469304

IUPAC6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESCC(C)(C)c1ccc2[s+]c3ccc4c5ccccc5c5ccccc5c4c3cc2c1
InChIInChI=1S/C29H23S/c1-29(2,3)19-12-14-26-18(16-19)17-25-27(30-26)15-13-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)28(24)25/h4-17H,1-3H3/q+1
InChIKeyRVSSCRMCYYVEFV-UHFFFAOYSA-N
MW403.57 g/mol
LogP9.09
Rot. Bonds

About 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (PubChem CID 177469304) has the molecular formula C29H23S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
PubChem CID177469304
Molecular FormulaC29H23S+
Molecular Weight403.57 g/mol
Exact Mass403.15
IUPAC Name6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESCC(C)(C)c1ccc2[s+]c3ccc4c5ccccc5c5ccccc5c4c3cc2c1
InChIInChI=1S/C29H23S/c1-29(2,3)19-12-14-26-18(16-19)17-25-27(30-26)15-13-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)28(24)25/h4-17H,1-3H3/q+1
InChIKeyRVSSCRMCYYVEFV-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 132518134
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453918
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
5-tert-butylchrysene
CID 140946805
12,23-dimethylheptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122390139
6-tert-butyl-1-methylnaphthalene
CID 3019609

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (CID 177469304) is 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is CC(C)(C)c1ccc2[s+]c3ccc4c5ccccc5c5ccccc5c4c3cc2c1.
What is the InChIKey of 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The InChIKey is RVSSCRMCYYVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23S/c1-29(2,3)19-12-14-26-18(16-19)17-25-27(30-26)15-13-24-22-10-5-4-8-20(22)21-9-6-7-11-23(21)28(24)25/h4-17H,1-3H3/q+1.
What are the key properties of 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene has a molecular weight of 403.57 g/mol, XLogP of 9.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-thioniahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 177469304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).