9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C53H34N4O — CID 156514338

About 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 156514338) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 156514338
• Molecular Formula: C53H34N4O
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.27
• IUPAC Name: 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: C=C/C=C\c1c(C)c2ccccc2c2nc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7c6oc6ccccc67)c5ccc43)c(-c3ccccc3)nc12
• InChI: InChI=1S/C53H34N4O/c1-3-4-19-35-32(2)34-20-8-9-22-37(34)51-50(35)54-49(33-17-6-5-7-18-33)53(55-51)57-42-27-14-11-24-40(42)48-44(57)31-30-43-47(48)39-23-10-13-26-41(39)56(43)45-28-16-25-38-36-21-12-15-29-46(36)58-52(38)45/h3-31H,1H2,2H3/b19-4-
• InChIKey: FDSLCRNDGFQLLT-PVOVUMCXSA-N
• XLogP: 14.05
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	14.05
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 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 156514338) is 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C=C/C=C\c1c(C)c2ccccc2c2nc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7c6oc6ccccc67)c5ccc43)c(-c3ccccc3)nc12.

What is the InChIKey of 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is FDSLCRNDGFQLLT-PVOVUMCXSA-N. The full InChI is InChI=1S/C53H34N4O/c1-3-4-19-35-32(2)34-20-8-9-22-37(34)51-50(35)54-49(33-17-6-5-7-18-33)53(55-51)57-42-27-14-11-24-40(42)48-44(57)31-30-43-47(48)39-23-10-13-26-41(39)56(43)45-28-16-25-38-36-21-12-15-29-46(36)58-52(38)45/h3-31H,1H2,2H3/b19-4-.

What are the key properties of 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 742.88 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-phenylbenzo[h]quinoxalin-2-yl]-14-dibenzofuran-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 156514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).