N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine

C55H35NO2 — CID 164972233

About N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine

N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine (PubChem CID 164972233) has the molecular formula C55H35NO2 and a molecular weight of 741.89 g/mol. Its IUPAC name is N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine.

Molecular Properties

• Compound Name: N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
• PubChem CID: 164972233
• Molecular Formula: C55H35NO2
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.27
• IUPAC Name: N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
• SMILES: c1ccc(N(c2cccc(-c3cccc4oc5ccc6c7ccccc7oc6c5c34)c2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C55H35NO2/c1-4-18-37(19-5-1)55(38-20-6-2-7-21-38)45-28-12-10-26-44(45)51-46(55)29-16-30-47(51)56(39-22-8-3-9-23-39)40-24-14-17-36(35-40)41-27-15-32-49-52(41)53-50(57-49)34-33-43-42-25-11-13-31-48(42)58-54(43)53/h1-35H
• InChIKey: RMQISWLWMBFALI-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?

The IUPAC name of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine (CID 164972233) is N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine.

What is the SMILES notation for N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?

The canonical SMILES for N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine is c1ccc(N(c2cccc(-c3cccc4oc5ccc6c7ccccc7oc6c5c34)c2)c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?

The InChIKey is RMQISWLWMBFALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NO2/c1-4-18-37(19-5-1)55(38-20-6-2-7-21-38)45-28-12-10-26-44(45)51-46(55)29-16-30-47(51)56(39-22-8-3-9-23-39)40-24-14-17-36(35-40)41-27-15-32-49-52(41)53-50(57-49)34-33-43-42-25-11-13-31-48(42)58-54(43)53/h1-35H.

What are the key properties of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine?

N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine has a molecular weight of 741.89 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine is sourced from PubChem (CID 164972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).