11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine

C70H44N2 — CID 59220256

IUPAC11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc3c(-c4cc5ccccc5c5ccccc45)c4cc(N5c6ccccc6C=Cc6ccccc65)ccc4c(-c4cc5ccccc5c5ccccc45)c3c2)c2ccccc21
InChIInChI=1S/C70H44N2/c1-7-23-53-49(21-1)41-61(57-27-11-9-25-55(53)57)69-59-39-37-52(72-67-31-15-5-19-47(67)35-36-48-20-6-16-32-68(48)72)44-64(59)70(62-42-50-22-2-8-24-54(50)56-26-10-12-28-58(56)62)60-40-38-51(43-63(60)69)71-65-29-13-3-17-45(65)33-34-46-18-4-14-30-66(46)71/h1-44H
InChIKeyNMKBQHJHKHQDEP-UHFFFAOYSA-N
MW913.14 g/mol
LogP19.85
Rot. Bonds4

About 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine

11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine (PubChem CID 59220256) has the molecular formula C70H44N2 and a molecular weight of 913.14 g/mol. Its IUPAC name is 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
PubChem CID59220256
Molecular FormulaC70H44N2
Molecular Weight913.14 g/mol
Exact Mass912.35
IUPAC Name11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc3c(-c4cc5ccccc5c5ccccc45)c4cc(N5c6ccccc6C=Cc6ccccc65)ccc4c(-c4cc5ccccc5c5ccccc45)c3c2)c2ccccc21
InChIInChI=1S/C70H44N2/c1-7-23-53-49(21-1)41-61(57-27-11-9-25-55(53)57)69-59-39-37-52(72-67-31-15-5-19-47(67)35-36-48-20-6-16-32-68(48)72)44-64(59)70(62-42-50-22-2-8-24-54(50)56-26-10-12-28-58(56)62)60-40-38-51(43-63(60)69)71-65-29-13-3-17-45(65)33-34-46-18-4-14-30-66(46)71/h1-44H
InChIKeyNMKBQHJHKHQDEP-UHFFFAOYSA-N
XLogP19.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.14
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[9,10-di(phenanthren-9-yl)-6-(10H-phenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89111240
9-[6-carbazol-9-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]carbazole
CID 59220270
11-[4-[5-(4-benzo[b][1]benzazepin-11-ylphenyl)benzo[c]phenanthren-8-yl]phenyl]benzo[b][1]benzazepine
CID 59282155
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59220622
9-(6-carbazol-9-yl-9-naphthalen-1-yl-10-phenanthren-9-ylanthracen-2-yl)carbazole
CID 59220010
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-naphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59220351
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
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 59220542
10-(9-naphthalen-1-yl-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl)phenoxazine
CID 59219996
9-phenanthren-9-yl-2-phenyl-10-(4-phenylphenyl)anthracene
CID 58323135

Frequently Asked Questions

What is the IUPAC name of 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The IUPAC name of 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine (CID 59220256) is 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc3c(-c4cc5ccccc5c5ccccc45)c4cc(N5c6ccccc6C=Cc6ccccc65)ccc4c(-c4cc5ccccc5c5ccccc45)c3c2)c2ccccc21.
What is the InChIKey of 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The InChIKey is NMKBQHJHKHQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N2/c1-7-23-53-49(21-1)41-61(57-27-11-9-25-55(53)57)69-59-39-37-52(72-67-31-15-5-19-47(67)35-36-48-20-6-16-32-68(48)72)44-64(59)70(62-42-50-22-2-8-24-54(50)56-26-10-12-28-58(56)62)60-40-38-51(43-63(60)69)71-65-29-13-3-17-45(65)33-34-46-18-4-14-30-66(46)71/h1-44H.
What are the key properties of 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine?
11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine has a molecular weight of 913.14 g/mol, XLogP of 19.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 59220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).