13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene

C39H43N3 — CID 177119925

IUPAC13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
SMILESCC(C)(C)Cc1ccc2c(c1)c1c(CC(C)(C)C)c(CC(C)(C)C)c3c4cc5ccccc5cc4c4ncnc2c4n13
InChIInChI=1S/C39H43N3/c1-37(2,3)19-23-14-15-26-28(16-23)34-30(20-38(4,5)6)31(21-39(7,8)9)35-29-18-25-13-11-10-12-24(25)17-27(29)33-36(42(34)35)32(26)40-22-41-33/h10-18,22H,19-21H2,1-9H3
InChIKeyIKQCIGCHGHNTAE-UHFFFAOYSA-N
MW553.79 g/mol
LogP10.70
Rot. Bonds3

About 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene

13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene (PubChem CID 177119925) has the molecular formula C39H43N3 and a molecular weight of 553.79 g/mol. Its IUPAC name is 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene.

Molecular Properties

Compound Name13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
PubChem CID177119925
Molecular FormulaC39H43N3
Molecular Weight553.79 g/mol
Exact Mass553.35
IUPAC Name13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
SMILESCC(C)(C)Cc1ccc2c(c1)c1c(CC(C)(C)C)c(CC(C)(C)C)c3c4cc5ccccc5cc4c4ncnc2c4n13
InChIInChI=1S/C39H43N3/c1-37(2,3)19-23-14-15-26-28(16-23)34-30(20-38(4,5)6)31(21-39(7,8)9)35-29-18-25-13-11-10-12-24(25)17-27(29)33-36(42(34)35)32(26)40-22-41-33/h10-18,22H,19-21H2,1-9H3
InChIKeyIKQCIGCHGHNTAE-UHFFFAOYSA-N
XLogP10.70
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 510.70
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 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene with MolForge

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Related Compounds

4,24-bis(2,2-dimethylpropyl)-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),12,14,16,18,20,22,24-tridecaene
CID 170233832
14-methyl-13,23,25,27-tetrazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 177119943
[20,24-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-tridecaen-10-yl]phosphane
CID 170234278
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
5,9,20,24-tetrakis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170234459
9,20,24-tris(2,2-dimethylpropyl)-10-iodo-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(25),17,19,21,23-tridecaene
CID 170234367
20,24-bis(2,2-dimethylpropyl)-9,10-diiodo-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(25),17,19,21,23-tridecaene
CID 170234395
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372
6,20,24-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(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233162
5-tert-butyl-20,24-bis(2,2-dimethylpropyl)-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 170233310
[20,24-bis(2,2-dimethylpropyl)-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-tridecaen-6-yl]phosphane
CID 170233170
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271

Frequently Asked Questions

What is the IUPAC name of 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The IUPAC name of 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene (CID 177119925) is 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene.
What is the SMILES notation for 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The canonical SMILES for 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene is CC(C)(C)Cc1ccc2c(c1)c1c(CC(C)(C)C)c(CC(C)(C)C)c3c4cc5ccccc5cc4c4ncnc2c4n13.
What is the InChIKey of 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
The InChIKey is IKQCIGCHGHNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3/c1-37(2,3)19-23-14-15-26-28(16-23)34-30(20-38(4,5)6)31(21-39(7,8)9)35-29-18-25-13-11-10-12-24(25)17-27(29)33-36(42(34)35)32(26)40-22-41-33/h10-18,22H,19-21H2,1-9H3.
What are the key properties of 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene?
13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene has a molecular weight of 553.79 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene is sourced from PubChem (CID 177119925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).