22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]

C56H33N3S — CID 146934967

About 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]

22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene] (PubChem CID 146934967) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]
• PubChem CID: 146934967
• Molecular Formula: C56H33N3S
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.24
• IUPAC Name: 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7ccc8c(c67)Sc6ccccc6C86c7ccccc7-c7ccccc76)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C56H33N3S/c1-2-12-34(13-3-1)47-32-28-37-26-27-38-29-33-48(58-54(38)53(37)57-47)35-22-24-36(25-23-35)52-51-42(41-16-6-10-20-49(41)59-52)30-31-46-55(51)60-50-21-11-9-19-45(50)56(46)43-17-7-4-14-39(43)40-15-5-8-18-44(40)56/h1-33H
• InChIKey: AFTAITCQUVKISN-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	14.31
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 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]?

The IUPAC name of 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene] (CID 146934967) is 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene].

What is the SMILES notation for 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]?

The canonical SMILES for 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene] is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7ccc8c(c67)Sc6ccccc6C86c7ccccc7-c7ccccc76)cc5)nc4c3n2)cc1.

What is the InChIKey of 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]?

The InChIKey is AFTAITCQUVKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S/c1-2-12-34(13-3-1)47-32-28-37-26-27-38-29-33-48(58-54(38)53(37)57-47)35-22-24-36(25-23-35)52-51-42(41-16-6-10-20-49(41)59-52)30-31-46-55(51)60-50-21-11-9-19-45(50)56(46)43-17-7-4-14-39(43)40-15-5-8-18-44(40)56/h1-33H.

What are the key properties of 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]?

22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene] has a molecular weight of 779.97 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene] is sourced from PubChem (CID 146934967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).