11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C63H49N3 — CID 89071630

About 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89071630) has the molecular formula C63H49N3 and a molecular weight of 848.11 g/mol. Its IUPAC name is 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 89071630
• Molecular Formula: C63H49N3
• Molecular Weight: 848.11 g/mol
• Exact Mass: 847.39
• IUPAC Name: 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CCc7ccccc76)ccc54)c3)ccc2-c2ccc(N3c4ccccc4N(C4C=CC=CC4)c4ccccc43)cc21
• InChI: InChI=1S/C63H49N3/c1-63(2)55-39-43(27-35-53(55)54-37-33-50(41-56(54)63)66-61-22-12-10-20-59(61)64(48-16-4-3-5-17-48)60-21-11-13-23-62(60)66)25-24-42-26-34-51-46(38-42)30-31-47-40-49(32-36-52(47)51)65-57-18-8-6-14-44(57)28-29-45-15-7-9-19-58(45)65/h3-16,18-27,30-41,48H,17,28-29H2,1-2H3/b25-24+
• InChIKey: LWYVWMLOGFTRLL-OCOZRVBESA-N
• XLogP: 16.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.11
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 89071630) is 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is CC1(C)c2cc(/C=C/c3ccc4c(ccc5cc(N6c7ccccc7CCc7ccccc76)ccc54)c3)ccc2-c2ccc(N3c4ccccc4N(C4C=CC=CC4)c4ccccc43)cc21.

What is the InChIKey of 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is LWYVWMLOGFTRLL-OCOZRVBESA-N. The full InChI is InChI=1S/C63H49N3/c1-63(2)55-39-43(27-35-53(55)54-37-33-50(41-56(54)63)66-61-22-12-10-20-59(61)64(48-16-4-3-5-17-48)60-21-11-13-23-62(60)66)25-24-42-26-34-51-46(38-42)30-31-47-40-49(32-36-52(47)51)65-57-18-8-6-14-44(57)28-29-45-15-7-9-19-58(45)65/h3-16,18-27,30-41,48H,17,28-29H2,1-2H3/b25-24+.

What are the key properties of 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 848.11 g/mol, XLogP of 16.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89071630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).