17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C60H40N4O — CID 166933242

About 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 166933242) has the molecular formula C60H40N4O and a molecular weight of 833.01 g/mol. Its IUPAC name is 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• PubChem CID: 166933242
• Molecular Formula: C60H40N4O
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.32
• IUPAC Name: 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• SMILES: C=C(/C=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4nc(-c5ccccc5)c5c6c(ccc5c4c3)C3(c4ccccc4O6)c4ccccc4-c4ccccc43)cc2)n1
• InChI: InChI=1S/C60H40N4O/c1-3-4-7-18-38(2)57-62-58(41-21-10-6-11-22-41)64-59(63-57)42-31-29-39(30-32-42)43-33-36-52-47(37-43)46-34-35-51-56(54(46)55(61-52)40-19-8-5-9-20-40)65-53-28-17-16-27-50(53)60(51)48-25-14-12-23-44(48)45-24-13-15-26-49(45)60/h3-37H,2H2,1H3/b4-3-,18-7-
• InChIKey: MAHZKBFBGIFOOF-WBEPSJDQSA-N
• XLogP: 14.86
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The IUPAC name of 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 166933242) is 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

What is the SMILES notation for 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The canonical SMILES for 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is C=C(/C=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4nc(-c5ccccc5)c5c6c(ccc5c4c3)C3(c4ccccc4O6)c4ccccc4-c4ccccc43)cc2)n1.

What is the InChIKey of 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The InChIKey is MAHZKBFBGIFOOF-WBEPSJDQSA-N. The full InChI is InChI=1S/C60H40N4O/c1-3-4-7-18-38(2)57-62-58(41-21-10-6-11-22-41)64-59(63-57)42-31-29-39(30-32-42)43-33-36-52-47(37-43)46-34-35-51-56(54(46)55(61-52)40-19-8-5-9-20-40)65-53-28-17-16-27-50(53)60(51)48-25-14-12-23-44(48)45-24-13-15-26-49(45)60/h3-37H,2H2,1H3/b4-3-,18-7-.

What are the key properties of 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] has a molecular weight of 833.01 g/mol, XLogP of 14.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenylspiro[3-oxa-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 166933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).