3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine

C77H52N2 — CID 137492860

About 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine

3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine (PubChem CID 137492860) has the molecular formula C77H52N2 and a molecular weight of 1005.28 g/mol. Its IUPAC name is 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine.

Molecular Properties

• Compound Name: 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine
• PubChem CID: 137492860
• Molecular Formula: C77H52N2
• Molecular Weight: 1005.28 g/mol
• Exact Mass: 1004.41
• IUPAC Name: 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)ccc34)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C77H52N2/c1-7-23-53(24-8-1)57-40-47-74(69(50-57)55-27-11-3-12-28-55)78(60-31-15-5-16-32-60)62-42-45-64-59(49-62)39-44-68-67-46-43-63(52-73(67)77(76(64)68)71-37-21-19-35-65(71)66-36-20-22-38-72(66)77)79(61-33-17-6-18-34-61)75-48-41-58(54-25-9-2-10-26-54)51-70(75)56-29-13-4-14-30-56/h1-52H
• InChIKey: YFFMQULYEYHDQT-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.28
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine?

The IUPAC name of 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine (CID 137492860) is 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine.

What is the SMILES notation for 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine?

The canonical SMILES for 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)ccc34)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine?

The InChIKey is YFFMQULYEYHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H52N2/c1-7-23-53(24-8-1)57-40-47-74(69(50-57)55-27-11-3-12-28-55)78(60-31-15-5-16-32-60)62-42-45-64-59(49-62)39-44-68-67-46-43-63(52-73(67)77(76(64)68)71-37-21-19-35-65(71)66-36-20-22-38-72(66)77)79(61-33-17-6-18-34-61)75-48-41-58(54-25-9-2-10-26-54)51-70(75)56-29-13-4-14-30-56/h1-52H.

What are the key properties of 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine?

3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine has a molecular weight of 1005.28 g/mol, XLogP of 20.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,9-N-bis(2,4-diphenylphenyl)-3-N,9-N-diphenylspiro[benzo[a]fluorene-11,9'-fluorene]-3,9-diamine is sourced from PubChem (CID 137492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).