(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite

C26H21IN2S — CID 170231087

IUPAC(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(SI)c4c5ccccc5n2c4c31
InChIInChI=1S/C26H21IN2S/c1-14-11-17-23-21-15(9-10-28-23)13-20(30-27)22-16-7-5-6-8-19(16)29(25(21)22)24(17)18(12-14)26(2,3)4/h5-13H,1-4H3
InChIKeyMHFOSYHSHWZHGE-UHFFFAOYSA-N
MW520.44 g/mol
LogP8.43
Rot. Bonds1

About (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite

(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite (PubChem CID 170231087) has the molecular formula C26H21IN2S and a molecular weight of 520.44 g/mol. Its IUPAC name is (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite.

Molecular Properties

Compound Name(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite
PubChem CID170231087
Molecular FormulaC26H21IN2S
Molecular Weight520.44 g/mol
Exact Mass520.05
IUPAC Name(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(SI)c4c5ccccc5n2c4c31
InChIInChI=1S/C26H21IN2S/c1-14-11-17-23-21-15(9-10-28-23)13-20(30-27)22-16-7-5-6-8-19(16)29(25(21)22)24(17)18(12-14)26(2,3)4/h5-13H,1-4H3
InChIKeyMHFOSYHSHWZHGE-UHFFFAOYSA-N
XLogP8.43
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite with MolForge

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Related Compounds

2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile
CID 170231112
3-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2,2-dimethylpropanenitrile
CID 170231105
3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene
CID 170231122
17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170231492
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232753
9,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232699
9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
CID 170232479
6-tert-butyl-24-propan-2-yl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232972
4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene
CID 176812500
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite?
The IUPAC name of (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite (CID 170231087) is (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite.
What is the SMILES notation for (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite?
The canonical SMILES for (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite is Cc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(SI)c4c5ccccc5n2c4c31.
What is the InChIKey of (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite?
The InChIKey is MHFOSYHSHWZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN2S/c1-14-11-17-23-21-15(9-10-28-23)13-20(30-27)22-16-7-5-6-8-19(16)29(25(21)22)24(17)18(12-14)26(2,3)4/h5-13H,1-4H3.
What are the key properties of (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite?
(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite has a molecular weight of 520.44 g/mol, XLogP of 8.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite is sourced from PubChem (CID 170231087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).