4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene

C50H30S — CID 130188922

About 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene

4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 130188922) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
• PubChem CID: 130188922
• Molecular Formula: C50H30S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.21
• IUPAC Name: 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6c7cc8ccccc8cc7sc6c5c4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C50H30S/c1-2-13-31(14-3-1)47-40-21-8-10-23-42(40)48(43-24-11-9-22-41(43)47)36-18-12-17-32(27-36)35-25-26-38-37-19-6-7-20-39(37)49-45-29-33-15-4-5-16-34(33)30-46(45)51-50(49)44(38)28-35/h1-30H
• InChIKey: WORKGTOXUAJURV-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	14.82
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 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The IUPAC name of 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene (CID 130188922) is 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene.

What is the SMILES notation for 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The canonical SMILES for 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene is c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c6ccccc6c6c7cc8ccccc8cc7sc6c5c4)c3)c3ccccc23)cc1.

What is the InChIKey of 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The InChIKey is WORKGTOXUAJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S/c1-2-13-31(14-3-1)47-40-21-8-10-23-42(40)48(43-24-11-9-22-41(43)47)36-18-12-17-32(27-36)35-25-26-38-37-19-6-7-20-39(37)49-45-29-33-15-4-5-16-34(33)30-46(45)51-50(49)44(38)28-35/h1-30H.

What are the key properties of 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 662.86 g/mol, XLogP of 14.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(10-phenylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 130188922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).