9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine

C71H64N2O4 — CID 58028489

About 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine

9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine (PubChem CID 58028489) has the molecular formula C71H64N2O4 and a molecular weight of 1009.30 g/mol. Its IUPAC name is 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine
• PubChem CID: 58028489
• Molecular Formula: C71H64N2O4
• Molecular Weight: 1009.30 g/mol
• Exact Mass: 1008.49
• IUPAC Name: 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)C(CCCCc2cccc(C4OCCO4)c2)(CCCCc2cccc(C4OCCO4)c2)c2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C71H64N2O4/c1-3-29-57(30-4-1)72(67-35-17-25-53-23-7-9-33-61(53)67)59-37-39-63-64-40-38-60(73(58-31-5-2-6-32-58)68-36-18-26-54-24-8-10-34-62(54)68)50-66(64)71(65(63)49-59,41-13-11-19-51-21-15-27-55(47-51)69-74-43-44-75-69)42-14-12-20-52-22-16-28-56(48-52)70-76-45-46-77-70/h1-10,15-18,21-40,47-50,69-70H,11-14,19-20,41-46H2
• InChIKey: QHFSJJZOBUKOIO-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.30
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine?

The IUPAC name of 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine (CID 58028489) is 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine.

What is the SMILES notation for 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine?

The canonical SMILES for 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine is c1ccc(N(c2ccc3c(c2)C(CCCCc2cccc(C4OCCO4)c2)(CCCCc2cccc(C4OCCO4)c2)c2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)c2cccc3ccccc23)cc1.

What is the InChIKey of 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine?

The InChIKey is QHFSJJZOBUKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64N2O4/c1-3-29-57(30-4-1)72(67-35-17-25-53-23-7-9-33-61(53)67)59-37-39-63-64-40-38-60(73(58-31-5-2-6-32-58)68-36-18-26-54-24-8-10-34-62(54)68)50-66(64)71(65(63)49-59,41-13-11-19-51-21-15-27-55(47-51)69-74-43-44-75-69)42-14-12-20-52-22-16-28-56(48-52)70-76-45-46-77-70/h1-10,15-18,21-40,47-50,69-70H,11-14,19-20,41-46H2.

What are the key properties of 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine?

9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine has a molecular weight of 1009.30 g/mol, XLogP of 18.12, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-bis[4-[3-(1,3-dioxolan-2-yl)phenyl]butyl]-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine is sourced from PubChem (CID 58028489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).