14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C61H35N3S — CID 146230937

About 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 146230937) has the molecular formula C61H35N3S and a molecular weight of 842.04 g/mol. Its IUPAC name is 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 146230937
• Molecular Formula: C61H35N3S
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.26
• IUPAC Name: 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6c7ccc(-c8ccc(-c9nc%10ccccc%10c%10c9ccc9c%11ccccc%11sc9%10)cc8)cc7c7ccccc7c6c5)nc4c3n2)cc1
• InChI: InChI=1S/C61H35N3S/c1-2-10-37(11-3-1)53-32-26-39-22-23-40-27-33-54(63-60(40)59(39)62-53)42-25-29-46-45-28-24-41(34-51(45)43-12-4-5-13-44(43)52(46)35-42)36-18-20-38(21-19-36)58-50-31-30-48-47-14-7-9-17-56(47)65-61(48)57(50)49-15-6-8-16-55(49)64-58/h1-35H
• InChIKey: RMIDOWVYNBVMLT-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 146230937) is 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2ccc3ccc4ccc(-c5ccc6c7ccc(-c8ccc(-c9nc%10ccccc%10c%10c9ccc9c%11ccccc%11sc9%10)cc8)cc7c7ccccc7c6c5)nc4c3n2)cc1.

What is the InChIKey of 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is RMIDOWVYNBVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N3S/c1-2-10-37(11-3-1)53-32-26-39-22-23-40-27-33-54(63-60(40)59(39)62-53)42-25-29-46-45-28-24-41(34-51(45)43-12-4-5-13-44(43)52(46)35-42)36-18-20-38(21-19-36)58-50-31-30-48-47-14-7-9-17-56(47)65-61(48)57(50)49-15-6-8-16-55(49)64-58/h1-35H.

What are the key properties of 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 842.04 g/mol, XLogP of 16.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 146230937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).