14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

C61H41N3S — CID 167017076

About 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (PubChem CID 167017076) has the molecular formula C61H41N3S and a molecular weight of 848.09 g/mol. Its IUPAC name is 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• PubChem CID: 167017076
• Molecular Formula: C61H41N3S
• Molecular Weight: 848.09 g/mol
• Exact Mass: 847.30
• IUPAC Name: 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• SMILES: C=C/C=C\C(=C/C)c1cccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C61H41N3S/c1-3-5-18-39(4-2)43-21-17-22-44(37-43)54-38-53(63-60(64-54)42-19-7-6-8-20-42)40-31-33-41(34-32-40)59-47-35-36-51-58(57(47)46-24-10-14-28-52(46)62-59)45-23-9-11-25-48(45)61(51)49-26-12-15-29-55(49)65-56-30-16-13-27-50(56)61/h3-38H,1H2,2H3/b18-5-,39-4+
• InChIKey: FKTMOZZNTITLRT-RLJVSQTOSA-N
• XLogP: 15.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.09
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The IUPAC name of 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (CID 167017076) is 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

What is the SMILES notation for 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The canonical SMILES for 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is C=C/C=C\C(=C/C)c1cccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The InChIKey is FKTMOZZNTITLRT-RLJVSQTOSA-N. The full InChI is InChI=1S/C61H41N3S/c1-3-5-18-39(4-2)43-21-17-22-44(37-43)54-38-53(63-60(64-54)42-19-7-6-8-20-42)40-31-33-41(34-32-40)59-47-35-36-51-58(57(47)46-24-10-14-28-52(46)62-59)45-23-9-11-25-48(45)61(51)49-26-12-15-29-55(49)65-56-30-16-13-27-50(56)61/h3-38H,1H2,2H3/b18-5-,39-4+.

What are the key properties of 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] has a molecular weight of 848.09 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[6-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 167017076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).