3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene

C90H78 — CID 159989341

About 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene

3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene (PubChem CID 159989341) has the molecular formula C90H78 and a molecular weight of 1159.61 g/mol. Its IUPAC name is 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene.

Molecular Properties

• Compound Name: 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene
• PubChem CID: 159989341
• Molecular Formula: C90H78
• Molecular Weight: 1159.61 g/mol
• Exact Mass: 1158.61
• IUPAC Name: 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene
• SMILES: CC(C)(C)c1ccc2c(-c3ccc4c(c3)-c3cccc5c(-c6c(C(C)(C)C)ccc7cc(C(C)(C)C)ccc67)ccc-4c35)c(C(C)(C)C)ccc2c1.c1ccc2c(c1)ccc1cc(-c3ccc4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4c3)ccc12
• InChI: InChI=1S/C52H54.C38H24/c1-49(2,3)34-19-22-36-31(28-34)17-26-44(51(7,8)9)46(36)33-16-21-38-41-24-25-42(39-14-13-15-40(47(39)41)43(38)30-33)48-37-23-20-35(50(4,5)6)29-32(37)18-27-45(48)52(10,11)12;1-3-7-35-26(5-1)11-15-32-21-30(17-19-37(32)35)28-13-9-25-10-14-29(24-34(25)23-28)31-18-20-38-33(22-31)16-12-27-6-2-4-8-36(27)38/h13-30H,1-12H3;1-24H
• InChIKey: OGTCVKQKJYBIEH-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.61
LogP ≤ 5	26.10
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 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene?

The IUPAC name of 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene (CID 159989341) is 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene.

What is the SMILES notation for 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene?

The canonical SMILES for 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene is CC(C)(C)c1ccc2c(-c3ccc4c(c3)-c3cccc5c(-c6c(C(C)(C)C)ccc7cc(C(C)(C)C)ccc67)ccc-4c35)c(C(C)(C)C)ccc2c1.c1ccc2c(c1)ccc1cc(-c3ccc4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4c3)ccc12.

What is the InChIKey of 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene?

The InChIKey is OGTCVKQKJYBIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54.C38H24/c1-49(2,3)34-19-22-36-31(28-34)17-26-44(51(7,8)9)46(36)33-16-21-38-41-24-25-42(39-14-13-15-40(47(39)41)43(38)30-33)48-37-23-20-35(50(4,5)6)29-32(37)18-27-45(48)52(10,11)12;1-3-7-35-26(5-1)11-15-32-21-30(17-19-37(32)35)28-13-9-25-10-14-29(24-34(25)23-28)31-18-20-38-33(22-31)16-12-27-6-2-4-8-36(27)38/h13-30H,1-12H3;1-24H.

What are the key properties of 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene?

3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene has a molecular weight of 1159.61 g/mol, XLogP of 26.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene is sourced from PubChem (CID 159989341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).