24-tert-butyl-5-cyclopentyl-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

C34H30N2 — CID 170233484

About 24-tert-butyl-5-cyclopentyl-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

24-tert-butyl-5-cyclopentyl-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 (PubChem CID 170233484) has the molecular formula C34H30N2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 24-tert-butyl-5-cyclopentyl-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.

Molecular Properties

• Compound Name: 24-tert-butyl-5-cyclopentyl-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
• PubChem CID: 170233484
• Molecular Formula: C34H30N2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.24
• IUPAC Name: 24-tert-butyl-5-cyclopentyl-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
• SMILES: CC(C)(C)c1c2ccccc2cc2c3nccc4ccc5c6cc(C7CCCC7)ccc6n(c12)c5c43
• InChI: InChI=1S/C34H30N2/c1-34(2,3)30-24-11-7-6-10-23(24)19-27-31-29-21(16-17-35-31)12-14-25-26-18-22(20-8-4-5-9-20)13-15-28(26)36(32(25)29)33(27)30/h6-7,10-20H,4-5,8-9H2,1-3H3
• InChIKey: NHUQYYXKRIQIKP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-5-cyclopentyl-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?

The IUPAC name of 24-tert-butyl-5-cyclopentyl-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 170233484) is 24-tert-butyl-5-cyclopentyl-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.

What is the SMILES notation for 24-tert-butyl-5-cyclopentyl-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?

The canonical SMILES for 24-tert-butyl-5-cyclopentyl-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 is CC(C)(C)c1c2ccccc2cc2c3nccc4ccc5c6cc(C7CCCC7)ccc6n(c12)c5c43.

What is the InChIKey of 24-tert-butyl-5-cyclopentyl-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?

The InChIKey is NHUQYYXKRIQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2/c1-34(2,3)30-24-11-7-6-10-23(24)19-27-31-29-21(16-17-35-31)12-14-25-26-18-22(20-8-4-5-9-20)13-15-28(26)36(32(25)29)33(27)30/h6-7,10-20H,4-5,8-9H2,1-3H3.

What are the key properties of 24-tert-butyl-5-cyclopentyl-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?

24-tert-butyl-5-cyclopentyl-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 has a molecular weight of 466.63 g/mol, XLogP of 9.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-5-cyclopentyl-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 is sourced from PubChem (CID 170233484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).