20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

C52H30S2 — CID 130190938

About 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (PubChem CID 130190938) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.

Molecular Properties

• Compound Name: 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
• PubChem CID: 130190938
• Molecular Formula: C52H30S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.18
• IUPAC Name: 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5sc6cc7sc8ccc9ccccc9c8c7cc6c5c4)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C52H30S2/c1-2-13-32(14-3-1)50-38-18-8-10-20-40(38)51(41-21-11-9-19-39(41)50)42-25-24-34(36-16-6-7-17-37(36)42)33-23-26-46-43(28-33)44-29-45-49(30-48(44)53-46)54-47-27-22-31-12-4-5-15-35(31)52(45)47/h1-30H
• InChIKey: AVXYWJILYUQBMF-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	16.04
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 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?

The IUPAC name of 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (CID 130190938) is 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.

What is the SMILES notation for 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?

The canonical SMILES for 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5sc6cc7sc8ccc9ccccc9c8c7cc6c5c4)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?

The InChIKey is AVXYWJILYUQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-2-13-32(14-3-1)50-38-18-8-10-20-40(38)51(41-21-11-9-19-39(41)50)42-25-24-34(36-16-6-7-17-37(36)42)33-23-26-46-43(28-33)44-29-45-49(30-48(44)53-46)54-47-27-22-31-12-4-5-15-35(31)52(45)47/h1-30H.

What are the key properties of 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?

20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-12,16-dithiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 130190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).