9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C52H30O2 — CID 130185320

About 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 130185320) has the molecular formula C52H30O2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• PubChem CID: 130185320
• Molecular Formula: C52H30O2
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.22
• IUPAC Name: 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8c9ccccc9oc87)c6c6ccccc56)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C52H30O2/c1-2-14-34-31(12-1)13-11-22-37(34)49-41-20-7-5-18-39(41)48(40-19-6-8-21-42(40)49)33-26-24-32(25-27-33)45-30-47-50(38-17-4-3-15-35(38)45)44-29-28-43-36-16-9-10-23-46(36)53-51(43)52(44)54-47/h1-30H
• InChIKey: IZADJBLKJWIUEV-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The IUPAC name of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 130185320) is 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The canonical SMILES for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8c9ccccc9oc87)c6c6ccccc56)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The InChIKey is IZADJBLKJWIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2/c1-2-14-34-31(12-1)13-11-22-37(34)49-41-20-7-5-18-39(41)48(40-19-6-8-21-42(40)49)33-26-24-32(25-27-33)45-30-47-50(38-17-4-3-15-35(38)45)44-29-28-43-36-16-9-10-23-46(36)53-51(43)52(44)54-47/h1-30H.

What are the key properties of 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 686.81 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 130185320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).