3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine

C72H48N2 — CID 168775247

About 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine

3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine (PubChem CID 168775247) has the molecular formula C72H48N2 and a molecular weight of 941.19 g/mol. Its IUPAC name is 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine.

Molecular Properties

• Compound Name: 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
• PubChem CID: 168775247
• Molecular Formula: C72H48N2
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.38
• IUPAC Name: 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
• SMILES: C1=CC2c3ccccc3C3(c4ccccc4-c4c(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6c5c(N(c5ccccc5)c5ccccc5)cc5ccccc65)cccc43)C2C=C1
• InChI: InChI=1S/C72H48N2/c1-4-24-48(25-5-1)73(49-26-6-2-7-27-49)67-45-47-23-10-11-30-52(47)68-56-34-15-21-40-63(56)72(70(67)68)61-38-19-14-33-55(61)58-46-51(43-44-64(58)72)74(50-28-8-3-9-29-50)66-42-22-41-65-69(66)57-35-16-20-39-62(57)71(65)59-36-17-12-31-53(59)54-32-13-18-37-60(54)71/h1-46,53,59H
• InChIKey: RJQXPQFUJANYFR-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?

The IUPAC name of 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine (CID 168775247) is 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine.

What is the SMILES notation for 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?

The canonical SMILES for 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine is C1=CC2c3ccccc3C3(c4ccccc4-c4c(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6c5c(N(c5ccccc5)c5ccccc5)cc5ccccc65)cccc43)C2C=C1.

What is the InChIKey of 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?

The InChIKey is RJQXPQFUJANYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N2/c1-4-24-48(25-5-1)73(49-26-6-2-7-27-49)67-45-47-23-10-11-30-52(47)68-56-34-15-21-40-63(56)72(70(67)68)61-38-19-14-33-55(61)58-46-51(43-44-64(58)72)74(50-28-8-3-9-29-50)66-42-22-41-65-69(66)57-35-16-20-39-62(57)71(65)59-36-17-12-31-53(59)54-32-13-18-37-60(54)71/h1-46,53,59H.

What are the key properties of 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?

3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine has a molecular weight of 941.19 g/mol, XLogP of 18.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-4'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine is sourced from PubChem (CID 168775247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).