16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C46H32N4O — CID 154646475

About 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 154646475) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• PubChem CID: 154646475
• Molecular Formula: C46H32N4O
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.26
• IUPAC Name: 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• SMILES: C=C/C=C\C(=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)ccc32)cc1
• InChI: InChI=1S/C46H32N4O/c1-3-5-13-30(4-2)31-20-24-35(25-21-31)48-39-18-11-9-16-36(39)38-28-32(22-26-40(38)48)33-23-27-41-42(29-33)49(34-14-7-6-8-15-34)46-47-45-44(50(41)46)37-17-10-12-19-43(37)51-45/h3-29H,1H2,2H3/b13-5-,30-4+
• InChIKey: GBPQLCUCRWMZRO-AMLJRJIJSA-N
• XLogP: 12.09
• TPSA: 40.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 154646475) is 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is C=C/C=C\C(=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)ccc32)cc1.

What is the InChIKey of 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is GBPQLCUCRWMZRO-AMLJRJIJSA-N. The full InChI is InChI=1S/C46H32N4O/c1-3-5-13-30(4-2)31-20-24-35(25-21-31)48-39-18-11-9-16-36(39)38-28-32(22-26-40(38)48)33-23-27-41-42(29-33)49(34-14-7-6-8-15-34)46-47-45-44(50(41)46)37-17-10-12-19-43(37)51-45/h3-29H,1H2,2H3/b13-5-,30-4+.

What are the key properties of 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 656.79 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[9-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]carbazol-3-yl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 154646475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).