9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene

C45H53N3 — CID 154956466

IUPAC9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene
SMILESCC1(C)C2=C3CC(C=C2)N2C4=CCCC=C4C(C)(C)C4C=CC(=CC42)N2C4=C(C=CC(C4)N3C3=CC=CCC31)C(C)(C)C1CC=CCC12
InChIInChI=1S/C45H53N3/c1-43(2)31-13-7-10-16-37(31)46-29-20-23-35-41(26-29)48(39-18-12-9-15-33(39)45(35,5)6)30-21-24-36-42(27-30)47(28-19-22-34(43)40(46)25-28)38-17-11-8-14-32(38)44(36,3)4/h7-8,10-11,15,17-24,26,28,30-32,35,37,41H,9,12-14,16,25,27H2,1-6H3
InChIKeyQIRPWZKXAGTFNI-UHFFFAOYSA-N
MW635.94 g/mol
LogP10.03
Rot. Bonds

About 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene

9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene (PubChem CID 154956466) has the molecular formula C45H53N3 and a molecular weight of 635.94 g/mol. Its IUPAC name is 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene.

Molecular Properties

Compound Name9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene
PubChem CID154956466
Molecular FormulaC45H53N3
Molecular Weight635.94 g/mol
Exact Mass635.42
IUPAC Name9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene
SMILESCC1(C)C2=C3CC(C=C2)N2C4=CCCC=C4C(C)(C)C4C=CC(=CC42)N2C4=C(C=CC(C4)N3C3=CC=CCC31)C(C)(C)C1CC=CCC12
InChIInChI=1S/C45H53N3/c1-43(2)31-13-7-10-16-37(31)46-29-20-23-35-41(26-29)48(39-18-12-9-15-33(39)45(35,5)6)30-21-24-36-42(27-30)47(28-19-22-34(43)40(46)25-28)38-17-11-8-14-32(38)44(36,3)4/h7-8,10-11,15,17-24,26,28,30-32,35,37,41H,9,12-14,16,25,27H2,1-6H3
InChIKeyQIRPWZKXAGTFNI-UHFFFAOYSA-N
XLogP10.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene?
The IUPAC name of 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene (CID 154956466) is 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene.
What is the SMILES notation for 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene?
The canonical SMILES for 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene is CC1(C)C2=C3CC(C=C2)N2C4=CCCC=C4C(C)(C)C4C=CC(=CC42)N2C4=C(C=CC(C4)N3C3=CC=CCC31)C(C)(C)C1CC=CCC12.
What is the InChIKey of 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene?
The InChIKey is QIRPWZKXAGTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3/c1-43(2)31-13-7-10-16-37(31)46-29-20-23-35-41(26-29)48(39-18-12-9-15-33(39)45(35,5)6)30-21-24-36-42(27-30)47(28-19-22-34(43)40(46)25-28)38-17-11-8-14-32(38)44(36,3)4/h7-8,10-11,15,17-24,26,28,30-32,35,37,41H,9,12-14,16,25,27H2,1-6H3.
What are the key properties of 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene?
9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene has a molecular weight of 635.94 g/mol, XLogP of 10.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,21,21,33,33-hexamethyl-2,14,26-triazadecacyclo[24.10.2.210,13.222,25.02,11.03,8.014,23.015,20.027,32.034,38]dotetraconta-1(37),5,10,15,17,22,27,31,35,39,41-undecaene is sourced from PubChem (CID 154956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).