2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine

C33H28N2 — CID 58402156

About 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine

2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine (PubChem CID 58402156) has the molecular formula C33H28N2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine
• PubChem CID: 58402156
• Molecular Formula: C33H28N2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.23
• IUPAC Name: 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine
• SMILES: CC(C)(C)c1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1ccc(-c2ncccn2)cc1C4(C)C
• InChI: InChI=1S/C33H28N2/c1-32(2,3)23-15-19-7-8-21-17-27-30(25-12-9-20(16-23)28(19)29(21)25)24-11-10-22(18-26(24)33(27,4)5)31-34-13-6-14-35-31/h6-18H,1-5H3
• InChIKey: GIIGIOGLWBTQKY-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine?

The IUPAC name of 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine (CID 58402156) is 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine.

What is the SMILES notation for 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine?

The canonical SMILES for 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine is CC(C)(C)c1cc2ccc3cc4c(c5ccc(c1)c2c35)-c1ccc(-c2ncccn2)cc1C4(C)C.

What is the InChIKey of 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine?

The InChIKey is GIIGIOGLWBTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2/c1-32(2,3)23-15-19-7-8-21-17-27-30(25-12-9-20(16-23)28(19)29(21)25)24-11-10-22(18-26(24)33(27,4)5)31-34-13-6-14-35-31/h6-18H,1-5H3.

What are the key properties of 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine?

2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine has a molecular weight of 452.60 g/mol, XLogP of 8.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine is sourced from PubChem (CID 58402156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).