3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene

C36H28 — CID 59546753

About 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene

3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene (PubChem CID 59546753) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

• Compound Name: 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
• PubChem CID: 59546753
• Molecular Formula: C36H28
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.22
• IUPAC Name: 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
• SMILES: CC(C)c1c2cc3c4ccccc4c4cccc(c2c(C(C)C)c2c5cccc6cccc(c12)c65)c43
• InChI: InChI=1S/C36H28/c1-19(2)30-29-18-28-23-13-6-5-12-22(23)24-14-9-17-27(33(24)28)34(29)31(20(3)4)36-26-16-8-11-21-10-7-15-25(32(21)26)35(30)36/h5-20H,1-4H3
• InChIKey: RHHSXARRARBNMV-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The IUPAC name of 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene (CID 59546753) is 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene.

What is the SMILES notation for 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The canonical SMILES for 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene is CC(C)c1c2cc3c4ccccc4c4cccc(c2c(C(C)C)c2c5cccc6cccc(c12)c65)c43.

What is the InChIKey of 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

The InChIKey is RHHSXARRARBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-19(2)30-29-18-28-23-13-6-5-12-22(23)24-14-9-17-27(33(24)28)34(29)31(20(3)4)36-26-16-8-11-21-10-7-15-25(32(21)26)35(30)36/h5-20H,1-4H3.

What are the key properties of 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene?

3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 460.62 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 59546753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).