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

C58H38N2 — CID 59282155

IUPAC11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)cc5)c5ccccc5c4c4ccccc34)cc2)c2ccccc21
InChIInChI=1S/C58H38N2/c1-9-21-54-41(13-1)25-26-42-14-2-10-22-55(42)59(54)46-33-29-39(30-34-46)52-37-45-38-53(49-18-6-8-20-51(49)58(45)50-19-7-5-17-48(50)52)40-31-35-47(36-32-40)60-56-23-11-3-15-43(56)27-28-44-16-4-12-24-57(44)60/h1-38H
InChIKeyUDIAESJCGKGCFH-UHFFFAOYSA-N
MW762.96 g/mol
LogP16.39
Rot. Bonds4

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

11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine (PubChem CID 59282155) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine
PubChem CID59282155
Molecular FormulaC58H38N2
Molecular Weight762.96 g/mol
Exact Mass762.30
IUPAC Name11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)cc5)c5ccccc5c4c4ccccc34)cc2)c2ccccc21
InChIInChI=1S/C58H38N2/c1-9-21-54-41(13-1)25-26-42-14-2-10-22-55(42)59(54)46-33-29-39(30-34-46)52-37-45-38-53(49-18-6-8-20-51(49)58(45)50-19-7-5-17-48(50)52)40-31-35-47(36-32-40)60-56-23-11-3-15-43(56)27-28-44-16-4-12-24-57(44)60/h1-38H
InChIKeyUDIAESJCGKGCFH-UHFFFAOYSA-N
XLogP16.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 516.39
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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Related Compounds

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
5-[4-[5-(4-spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]-5-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
CID 59282102
5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
CID 59282557
11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 59220256
5,8-bis(4-phenylphenyl)benzo[c]phenanthrene
CID 58526355
11-phenylbenzo[b][1]benzazepine
CID 11514559
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
11-(16-benzo[b][1]benzazepin-11-yl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl)benzo[b][1]benzazepine
CID 59181840
11-(21-benzo[b][1]benzazepin-11-yl-3,3,24,24-tetramethyl-3,24-disilahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-6-yl)benzo[b][1]benzazepine
CID 59181668
(4-phenanthren-9-ylphenyl)-(4-phenothiazin-10-ylphenyl)methanone
CID 141434054

Frequently Asked Questions

What is the IUPAC name of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine?
The IUPAC name of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine (CID 59282155) is 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc(-c3cc4cc(-c5ccc(N6c7ccccc7C=Cc7ccccc76)cc5)c5ccccc5c4c4ccccc34)cc2)c2ccccc21.
What is the InChIKey of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine?
The InChIKey is UDIAESJCGKGCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-9-21-54-41(13-1)25-26-42-14-2-10-22-55(42)59(54)46-33-29-39(30-34-46)52-37-45-38-53(49-18-6-8-20-51(49)58(45)50-19-7-5-17-48(50)52)40-31-35-47(36-32-40)60-56-23-11-3-15-43(56)27-28-44-16-4-12-24-57(44)60/h1-38H.
What are the key properties of 11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine?
11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine has a molecular weight of 762.96 g/mol, XLogP of 16.39, 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-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 59282155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).