7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C46H28OS — CID 130212616

About 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130212616) has the molecular formula C46H28OS and a molecular weight of 628.80 g/mol. Its IUPAC name is 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 130212616
• Molecular Formula: C46H28OS
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.19
• IUPAC Name: 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
• SMILES: C1=CC2=CC=C(c3c4ccccc4c(-c4ccc5sc6c7cc8oc9ccccc9c8cc7ccc6c5c4)c4ccccc34)CC2C=C1
• InChI: InChI=1S/C46H28OS/c1-2-10-28-23-30(18-17-27(28)9-1)44-33-12-3-5-14-35(33)45(36-15-6-4-13-34(36)44)31-20-22-43-40(25-31)37-21-19-29-24-39-32-11-7-8-16-41(32)47-42(39)26-38(29)46(37)48-43/h1-22,24-26,28H,23H2
• InChIKey: PFSDOOFNGVLZII-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	13.54
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 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130212616) is 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is C1=CC2=CC=C(c3c4ccccc4c(-c4ccc5sc6c7cc8oc9ccccc9c8cc7ccc6c5c4)c4ccccc34)CC2C=C1.

What is the InChIKey of 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is PFSDOOFNGVLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28OS/c1-2-10-28-23-30(18-17-27(28)9-1)44-33-12-3-5-14-35(33)45(36-15-6-4-13-34(36)44)31-20-22-43-40(25-31)37-21-19-29-24-39-32-11-7-8-16-41(32)47-42(39)26-38(29)46(37)48-43/h1-22,24-26,28H,23H2.

What are the key properties of 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?

7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 628.80 g/mol, XLogP of 13.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130212616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).