11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine

C66H42N2 — CID 59282453

IUPAC11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)c6ccccc56)c5ccccc5c4c4ccccc34)c3ccccc23)c2ccccc21
InChIInChI=1S/C66H42N2/c1-13-29-60-43(17-1)33-34-44-18-2-14-30-61(44)67(60)64-39-37-52(48-21-5-9-25-54(48)64)58-41-47-42-59(51-24-8-12-28-57(51)66(47)56-27-11-7-23-50(56)58)53-38-40-65(55-26-10-6-22-49(53)55)68-62-31-15-3-19-45(62)35-36-46-20-4-16-32-63(46)68/h1-42H
InChIKeyCXXPSLYHHDFZQA-UHFFFAOYSA-N
MW863.08 g/mol
LogP18.69
Rot. Bonds4

About 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine

11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine (PubChem CID 59282453) has the molecular formula C66H42N2 and a molecular weight of 863.08 g/mol. Its IUPAC name is 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine
PubChem CID59282453
Molecular FormulaC66H42N2
Molecular Weight863.08 g/mol
Exact Mass862.33
IUPAC Name11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)c6ccccc56)c5ccccc5c4c4ccccc34)c3ccccc23)c2ccccc21
InChIInChI=1S/C66H42N2/c1-13-29-60-43(17-1)33-34-44-18-2-14-30-61(44)67(60)64-39-37-52(48-21-5-9-25-54(48)64)58-41-47-42-59(51-24-8-12-28-57(51)66(47)56-27-11-7-23-50(56)58)53-38-40-65(55-26-10-6-22-49(53)55)68-62-31-15-3-19-45(62)35-36-46-20-4-16-32-63(46)68/h1-42H
InChIKeyCXXPSLYHHDFZQA-UHFFFAOYSA-N
XLogP18.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine?
The IUPAC name of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine (CID 59282453) is 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)c6ccccc56)c5ccccc5c4c4ccccc34)c3ccccc23)c2ccccc21.
What is the InChIKey of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine?
The InChIKey is CXXPSLYHHDFZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2/c1-13-29-60-43(17-1)33-34-44-18-2-14-30-61(44)67(60)64-39-37-52(48-21-5-9-25-54(48)64)58-41-47-42-59(51-24-8-12-28-57(51)66(47)56-27-11-7-23-50(56)58)53-38-40-65(55-26-10-6-22-49(53)55)68-62-31-15-3-19-45(62)35-36-46-20-4-16-32-63(46)68/h1-42H.
What are the key properties of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine?
11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine has a molecular weight of 863.08 g/mol, XLogP of 18.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)benzo[c]phenanthren-8-yl]naphthalen-1-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 59282453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).