6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene

C52H32S2 — CID 130213994

About 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene

6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130213994) has the molecular formula C52H32S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 130213994
• Molecular Formula: C52H32S2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.19
• IUPAC Name: 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene
• SMILES: C=C/C=C\C(=C)c1c2ccccc2c(-c2ccc3cc(-c4ccc5sc6cc7cc8c(cc7cc6c5c4)sc4ccccc48)ccc3c2)c2ccccc12
• InChI: InChI=1S/C52H32S2/c1-3-4-11-31(2)51-40-13-5-7-15-42(40)52(43-16-8-6-14-41(43)51)36-21-20-32-24-33(18-19-34(32)25-36)35-22-23-48-45(26-35)46-28-38-29-49-44(27-37(38)30-50(46)54-48)39-12-9-10-17-47(39)53-49/h3-30H,1-2H2/b11-4-
• InChIKey: HQSTVQOCRGIOOQ-WCIBSUBMSA-N
• XLogP: 16.12
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130213994) is 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene is C=C/C=C\C(=C)c1c2ccccc2c(-c2ccc3cc(-c4ccc5sc6cc7cc8c(cc7cc6c5c4)sc4ccccc48)ccc3c2)c2ccccc12.

What is the InChIKey of 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is HQSTVQOCRGIOOQ-WCIBSUBMSA-N. The full InChI is InChI=1S/C52H32S2/c1-3-4-11-31(2)51-40-13-5-7-15-42(40)52(43-16-8-6-14-41(43)51)36-21-20-32-24-33(18-19-34(32)25-36)35-22-23-48-45(26-35)46-28-38-29-49-44(27-37(38)30-50(46)54-48)39-12-9-10-17-47(39)53-49/h3-30H,1-2H2/b11-4-.

What are the key properties of 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene?

6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 720.96 g/mol, XLogP of 16.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[10-[(3Z)-hexa-1,3,5-trien-2-yl]anthracen-9-yl]naphthalen-2-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).