6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene

C52H30S2 — CID 130213049

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene (PubChem CID 130213049) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
• PubChem CID: 130213049
• Molecular Formula: C52H30S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.18
• IUPAC Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7ccc8c9ccccc9sc8c7c56)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C52H30S2/c1-2-12-36-32(10-1)11-9-18-38(36)50-41-16-5-3-14-39(41)48(40-15-4-6-17-42(40)50)33-22-20-31(21-23-33)35-25-28-44-47(30-35)53-46-29-26-34-24-27-43-37-13-7-8-19-45(37)54-52(43)49(34)51(44)46/h1-30H
• InChIKey: ONHUCLAYULHYAA-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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?

The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene (CID 130213049) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?

The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7ccc8c9ccccc9sc8c7c56)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?

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

What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 130213049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).