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

C36H36N2 — CID 170232867

IUPAC9,20-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
SMILESCc1c2ccc(CC(C)(C)C)cc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43
InChIInChI=1S/C36H36N2/c1-21-26-13-12-22(19-35(2,3)4)16-24(26)18-28-32-31-23(14-15-37-32)17-25(20-36(5,6)7)30-27-10-8-9-11-29(27)38(33(21)28)34(30)31/h8-18H,19-20H2,1-7H3
InChIKeyQLJLVIFRLCXVIO-UHFFFAOYSA-N
MW496.70 g/mol
LogP10.02
Rot. Bonds2

About 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

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 (PubChem CID 170232867) has the molecular formula C36H36N2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,20-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
PubChem CID170232867
Molecular FormulaC36H36N2
Molecular Weight496.70 g/mol
Exact Mass496.29
IUPAC Name9,20-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
SMILESCc1c2ccc(CC(C)(C)C)cc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43
InChIInChI=1S/C36H36N2/c1-21-26-13-12-22(19-35(2,3)4)16-24(26)18-28-32-31-23(14-15-37-32)17-25(20-36(5,6)7)30-27-10-8-9-11-29(27)38(33(21)28)34(30)31/h8-18H,19-20H2,1-7H3
InChIKeyQLJLVIFRLCXVIO-UHFFFAOYSA-N
XLogP10.02
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2ccc(CC(C)(C)C)cc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43.
What is the InChIKey of 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?
The InChIKey is QLJLVIFRLCXVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2/c1-21-26-13-12-22(19-35(2,3)4)16-24(26)18-28-32-31-23(14-15-37-32)17-25(20-36(5,6)7)30-27-10-8-9-11-29(27)38(33(21)28)34(30)31/h8-18H,19-20H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 496.70 g/mol, XLogP of 10.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170232867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).