5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C64H38S — CID 153472119

About 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 153472119) has the molecular formula C64H38S and a molecular weight of 839.08 g/mol. Its IUPAC name is 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 153472119
• Molecular Formula: C64H38S
• Molecular Weight: 839.08 g/mol
• Exact Mass: 838.27
• IUPAC Name: 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1ccc(-c2cccc3c2ccc2ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6c6cc8c(cc76)sc6ccccc68)c6ccccc56)cc4)cc23)cc1
• InChI: InChI=1S/C64H38S/c1-2-13-40(14-3-1)45-22-12-23-46-49(45)33-31-41-27-30-43(35-56(41)46)39-25-28-42(29-26-39)63-52-18-6-8-20-54(52)64(55-21-9-7-19-53(55)63)44-32-34-50-57(36-44)47-15-4-5-16-48(47)58-37-60-51-17-10-11-24-61(51)65-62(60)38-59(50)58/h1-38H
• InChIKey: LDHCTSYPZURIGD-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.08
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 153472119) is 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc(-c2cccc3c2ccc2ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)c6ccccc6c6cc8c(cc76)sc6ccccc68)c6ccccc56)cc4)cc23)cc1.

What is the InChIKey of 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is LDHCTSYPZURIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38S/c1-2-13-40(14-3-1)45-22-12-23-46-49(45)33-31-41-27-30-43(35-56(41)46)39-25-28-42(29-26-39)63-52-18-6-8-20-54(52)64(55-21-9-7-19-53(55)63)44-32-34-50-57(36-44)47-15-4-5-16-48(47)58-37-60-51-17-10-11-24-61(51)65-62(60)38-59(50)58/h1-38H.

What are the key properties of 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 839.08 g/mol, XLogP of 18.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[4-(8-phenylphenanthren-3-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 153472119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).