2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]

C75H46 — CID 123276399

About 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]

2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene] (PubChem CID 123276399) has the molecular formula C75H46 and a molecular weight of 947.19 g/mol. Its IUPAC name is 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
• PubChem CID: 123276399
• Molecular Formula: C75H46
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.36
• IUPAC Name: 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
• SMILES: C1=CC2c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3C3(c4ccccc4-c4ccccc43)C2C=C1c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
• InChI: InChI=1S/C75H46/c1-9-25-61-49(17-1)50-18-2-10-26-62(50)73(61)65-29-13-7-23-55(65)57-37-33-45(41-69(57)73)47-35-39-59-60-40-36-48(44-72(60)75(71(59)43-47)67-31-15-5-21-53(67)54-22-6-16-32-68(54)75)46-34-38-58-56-24-8-14-30-66(56)74(70(58)42-46)63-27-11-3-19-51(63)52-20-4-12-28-64(52)74/h1-44,59,71H
• InChIKey: KJAYRDFMVMYJGL-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]?

The IUPAC name of 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene] (CID 123276399) is 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene].

What is the SMILES notation for 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]?

The canonical SMILES for 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene] is C1=CC2c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3C3(c4ccccc4-c4ccccc43)C2C=C1c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.

What is the InChIKey of 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]?

The InChIKey is KJAYRDFMVMYJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H46/c1-9-25-61-49(17-1)50-18-2-10-26-62(50)73(61)65-29-13-7-23-55(65)57-37-33-45(41-69(57)73)47-35-39-59-60-40-36-48(44-72(60)75(71(59)43-47)67-31-15-5-21-53(67)54-22-6-16-32-68(54)75)46-34-38-58-56-24-8-14-30-66(56)74(70(58)42-46)63-27-11-3-19-51(63)52-20-4-12-28-64(52)74/h1-44,59,71H.

What are the key properties of 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]?

2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene] has a molecular weight of 947.19 g/mol, XLogP of 17.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 123276399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).