2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine

C150H95N3O6 — CID 164955057

About 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine

2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 164955057) has the molecular formula C150H95N3O6 and a molecular weight of 2035.43 g/mol. Its IUPAC name is 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
• PubChem CID: 164955057
• Molecular Formula: C150H95N3O6
• Molecular Weight: 2035.43 g/mol
• Exact Mass: 2033.72
• IUPAC Name: 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4oc5ccc6c7ccccc7oc6c5c34)cc2)cc1.c1ccc(-c2ccc(N(c3cccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)c3)c3cc4ccccc4c4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3cccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)c3)c3ccc(-c4ccccc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H33NO2.C50H31NO2.C48H31NO2/c1-3-13-34(14-4-1)35-25-27-38(28-26-35)53(46-31-29-40(36-15-5-2-6-16-36)42-19-7-8-20-43(42)46)39-18-11-17-37(33-39)41-22-12-24-48-50(41)51-49(54-48)32-30-45-44-21-9-10-23-47(44)55-52(45)51;1-2-12-32(13-3-1)33-24-26-36(27-25-33)51(44-31-35-14-4-5-17-38(35)40-18-6-7-19-41(40)44)37-16-10-15-34(30-37)39-21-11-23-46-48(39)49-47(52-46)29-28-43-42-20-8-9-22-45(42)53-50(43)49;1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-33H;1-31H;1-31H
• InChIKey: BBGFDEQURGLYSF-UHFFFAOYSA-N
• XLogP: 43.66
• TPSA: 88.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2035.43
LogP ≤ 5	43.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine?

The IUPAC name of 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine (CID 164955057) is 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine.

What is the SMILES notation for 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine?

The canonical SMILES for 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc4oc5ccc6c7ccccc7oc6c5c34)cc2)cc1.c1ccc(-c2ccc(N(c3cccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)c3)c3cc4ccccc4c4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3cccc(-c4cccc5oc6ccc7c8ccccc8oc7c6c45)c3)c3ccc(-c4ccccc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine?

The InChIKey is BBGFDEQURGLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO2.C50H31NO2.C48H31NO2/c1-3-13-34(14-4-1)35-25-27-38(28-26-35)53(46-31-29-40(36-15-5-2-6-16-36)42-19-7-8-20-43(42)46)39-18-11-17-37(33-39)41-22-12-24-48-50(41)51-49(54-48)32-30-45-44-21-9-10-23-47(44)55-52(45)51;1-2-12-32(13-3-1)33-24-26-36(27-25-33)51(44-31-35-14-4-5-17-38(35)40-18-6-7-19-41(40)44)37-16-10-15-34(30-37)39-21-11-23-46-48(39)49-47(52-46)29-28-43-42-20-8-9-22-45(42)53-50(43)49;1-3-12-32(13-4-1)34-22-26-36(27-23-34)49(37-28-24-35(25-29-37)33-14-5-2-6-15-33)42-19-9-7-16-38(42)40-18-11-21-44-46(40)47-45(50-44)31-30-41-39-17-8-10-20-43(39)51-48(41)47/h1-33H;1-31H;1-31H.

What are the key properties of 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine?

2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 2035.43 g/mol, XLogP of 43.66, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-N,N-bis(4-phenylphenyl)aniline;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-(4-phenylphenyl)phenanthren-9-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]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 164955057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).