12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene

C61H39N5O — CID 126656525

About 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene

12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene (PubChem CID 126656525) has the molecular formula C61H39N5O and a molecular weight of 858.02 g/mol. Its IUPAC name is 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene
• PubChem CID: 126656525
• Molecular Formula: C61H39N5O
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.32
• IUPAC Name: 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6oc5c5c6ccc7ccccc7c6n(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c45)c3)n2)=CCC1
• InChI: InChI=1S/C61H39N5O/c1-4-18-39(19-5-1)59-62-60(40-20-6-2-7-21-40)64-61(63-59)42-23-16-22-41(35-42)49-37-51-47-28-13-15-30-54(47)67-58(51)55-48-33-31-38-17-10-11-26-45(38)56(48)66(57(49)55)44-32-34-53-50(36-44)46-27-12-14-29-52(46)65(53)43-24-8-3-9-25-43/h1,3-6,8-37H,2,7H2
• InChIKey: AQILBFIDYZBCEM-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene?

The IUPAC name of 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene (CID 126656525) is 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene?

The canonical SMILES for 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6oc5c5c6ccc7ccccc7c6n(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c45)c3)n2)=CCC1.

What is the InChIKey of 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene?

The InChIKey is AQILBFIDYZBCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5O/c1-4-18-39(19-5-1)59-62-60(40-20-6-2-7-21-40)64-61(63-59)42-23-16-22-41(35-42)49-37-51-47-28-13-15-30-54(47)67-58(51)55-48-33-31-38-17-10-11-26-45(38)56(48)66(57(49)55)44-32-34-53-50(36-44)46-27-12-14-29-52(46)65(53)43-24-8-3-9-25-43/h1,3-6,8-37H,2,7H2.

What are the key properties of 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene?

12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene has a molecular weight of 858.02 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 126656525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).