4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene

C29H27N3 — CID 176812474

IUPAC4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene
SMILESCc1cc2c3ccc(C)nc3n3c4c5c(cc6ccnc(c(c1)c23)c64)C(C)(C)CC5(C)C
InChIInChI=1S/C29H27N3/c1-15-11-19-18-8-7-16(2)31-27(18)32-25(19)20(12-15)24-22-17(9-10-30-24)13-21-23(26(22)32)29(5,6)14-28(21,3)4/h7-13H,14H2,1-6H3
InChIKeyZSXFXXZCNSJZPI-UHFFFAOYSA-N
MW417.56 g/mol
LogP7.36
Rot. Bonds

About 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene

4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene (PubChem CID 176812474) has the molecular formula C29H27N3 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene.

Molecular Properties

Compound Name4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene
PubChem CID176812474
Molecular FormulaC29H27N3
Molecular Weight417.56 g/mol
Exact Mass417.22
IUPAC Name4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene
SMILESCc1cc2c3ccc(C)nc3n3c4c5c(cc6ccnc(c(c1)c23)c64)C(C)(C)CC5(C)C
InChIInChI=1S/C29H27N3/c1-15-11-19-18-8-7-16(2)31-27(18)32-25(19)20(12-15)24-22-17(9-10-30-24)13-21-23(26(22)32)29(5,6)14-28(21,3)4/h7-13H,14H2,1-6H3
InChIKeyZSXFXXZCNSJZPI-UHFFFAOYSA-N
XLogP7.36
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene with MolForge

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Related Compounds

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
CID 176812349
CID 176812349
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
3,5,20-trimethyl-14-phenyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170231475
4,6-dimethyl-10-phenyl-8,9,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170236552
1,1,3,3,5-pentamethyl-2H-indeno[5,4-f]quinoline
CID 134249753
(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
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
21,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233569
2,9-dimethyl-1,10-phenanthroline;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
CID 158581624
2,2,4,6,6,9-hexamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
CID 177102156
2,5,7-trimethylimidazo[1,2-f]phenanthridine
CID 59358884

Frequently Asked Questions

What is the IUPAC name of 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene?
The IUPAC name of 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene (CID 176812474) is 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene.
What is the SMILES notation for 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene?
The canonical SMILES for 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene is Cc1cc2c3ccc(C)nc3n3c4c5c(cc6ccnc(c(c1)c23)c64)C(C)(C)CC5(C)C.
What is the InChIKey of 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene?
The InChIKey is ZSXFXXZCNSJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3/c1-15-11-19-18-8-7-16(2)31-27(18)32-25(19)20(12-15)24-22-17(9-10-30-24)13-21-23(26(22)32)29(5,6)14-28(21,3)4/h7-13H,14H2,1-6H3.
What are the key properties of 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene?
4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene has a molecular weight of 417.56 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6,16,22-hexamethyl-1,12,23-triazaheptacyclo[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(24),20,22-undecaene is sourced from PubChem (CID 176812474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).