2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline

C52H30N2S — CID 138739317

About 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline

2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline (PubChem CID 138739317) has the molecular formula C52H30N2S and a molecular weight of 714.89 g/mol. Its IUPAC name is 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline
• PubChem CID: 138739317
• Molecular Formula: C52H30N2S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.21
• IUPAC Name: 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9sc8c7c7ccccc67)c6cc7ccccc7cc56)nc4c3n2)cc1
• InChI: InChI=1S/C52H30N2S/c1-2-10-31(11-3-1)46-26-21-32-18-19-33-22-27-47(54-51(33)50(32)53-46)39-25-24-38(44-28-34-12-4-5-13-35(34)29-45(39)44)43-30-36-20-23-42-40-15-8-9-17-48(40)55-52(42)49(36)41-16-7-6-14-37(41)43/h1-30H
• InChIKey: QZLIOWCLPZRMQQ-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline (CID 138739317) is 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9sc8c7c7ccccc67)c6cc7ccccc7cc56)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline?

The InChIKey is QZLIOWCLPZRMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2S/c1-2-10-31(11-3-1)46-26-21-32-18-19-33-22-27-47(54-51(33)50(32)53-46)39-25-24-38(44-28-34-12-4-5-13-35(34)29-45(39)44)43-30-36-20-23-42-40-15-8-9-17-48(40)55-52(42)49(36)41-16-7-6-14-37(41)43/h1-30H.

What are the key properties of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline?

2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline has a molecular weight of 714.89 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 138739317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).