5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

C60H32 — CID 58479702

About 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene

5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (PubChem CID 58479702) has the molecular formula C60H32 and a molecular weight of 752.92 g/mol. Its IUPAC name is 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.

Molecular Properties

• Compound Name: 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
• PubChem CID: 58479702
• Molecular Formula: C60H32
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.25
• IUPAC Name: 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
• SMILES: c1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(-c4cc5ccc6cccc7ccc(c4)c5c67)c4ccccc4c(-c4cc5ccc6cccc7ccc(c4)c5c67)c3cc2-1
• InChI: InChI=1S/C60H32/c1-2-13-44-37(8-1)30-51-50-32-53-52(31-49(50)48-17-7-16-45(44)60(48)51)58(42-26-38-22-18-33-9-5-10-34-19-23-39(27-42)56(38)54(33)34)46-14-3-4-15-47(46)59(53)43-28-40-24-20-35-11-6-12-36-21-25-41(29-43)57(40)55(35)36/h1-32H
• InChIKey: GLZKYZWGPXRMFE-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?

The IUPAC name of 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene (CID 58479702) is 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene.

What is the SMILES notation for 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?

The canonical SMILES for 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is c1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(-c4cc5ccc6cccc7ccc(c4)c5c67)c4ccccc4c(-c4cc5ccc6cccc7ccc(c4)c5c67)c3cc2-1.

What is the InChIKey of 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?

The InChIKey is GLZKYZWGPXRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32/c1-2-13-44-37(8-1)30-51-50-32-53-52(31-49(50)48-17-7-16-45(44)60(48)51)58(42-26-38-22-18-33-9-5-10-34-19-23-39(27-42)56(38)54(33)34)46-14-3-4-15-47(46)59(53)43-28-40-24-20-35-11-6-12-36-21-25-41(29-43)57(40)55(35)36/h1-32H.

What are the key properties of 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene?

5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene has a molecular weight of 752.92 g/mol, XLogP of 17.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene is sourced from PubChem (CID 58479702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).