11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine

C50H46N2 — CID 89090747

IUPAC11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
SMILESCC(C)(C)c1c2ccc(N3c4ccccc4C=Cc4ccccc43)cc2c(C(C)(C)C)c2ccc(N3C4=C(C=CCC4)C=Cc4ccccc43)cc12
InChIInChI=1S/C50H46N2/c1-49(2,3)47-39-29-27-38(52-45-21-13-9-17-35(45)25-26-36-18-10-14-22-46(36)52)32-42(39)48(50(4,5)6)40-30-28-37(31-41(40)47)51-43-19-11-7-15-33(43)23-24-34-16-8-12-20-44(34)51/h7-13,15-21,23-32H,14,22H2,1-6H3
InChIKeyVHNUVNNDJUMBQL-UHFFFAOYSA-N
MW674.93 g/mol
LogP14.31
Rot. Bonds2

About 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine

11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine (PubChem CID 89090747) has the molecular formula C50H46N2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
PubChem CID89090747
Molecular FormulaC50H46N2
Molecular Weight674.93 g/mol
Exact Mass674.37
IUPAC Name11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
SMILESCC(C)(C)c1c2ccc(N3c4ccccc4C=Cc4ccccc43)cc2c(C(C)(C)C)c2ccc(N3C4=C(C=CCC4)C=Cc4ccccc43)cc12
InChIInChI=1S/C50H46N2/c1-49(2,3)47-39-29-27-38(52-45-21-13-9-17-35(45)25-26-36-18-10-14-22-46(36)52)32-42(39)48(50(4,5)6)40-30-28-37(31-41(40)47)51-43-19-11-7-15-33(43)23-24-34-16-8-12-20-44(34)51/h7-13,15-21,23-32H,14,22H2,1-6H3
InChIKeyVHNUVNNDJUMBQL-UHFFFAOYSA-N
XLogP14.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-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

11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]-9,10-dihydrobenzo[b][1]benzazepine
CID 144909917
11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89070967
5-(7,8-dihydrobenzo[b][1]benzazepin-11-yl)-17-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70886157
11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89090603
10-[6-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-9,9-dimethylacridine
CID 89111087
11-[9,9-dimethyl-7-[(E)-2-[7'-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]fluoren-2-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071716
11-[7'-[(E)-2-[9,9-dimethyl-7-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071992
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414
10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-bis(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-9H-acridine
CID 89111044
5-[9,10-di(isoquinolin-1-yl)-6-(10-methyl-1,2-dihydrophenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89110896
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
11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 59220256

Frequently Asked Questions

What is the IUPAC name of 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The IUPAC name of 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine (CID 89090747) is 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine is CC(C)(C)c1c2ccc(N3c4ccccc4C=Cc4ccccc43)cc2c(C(C)(C)C)c2ccc(N3C4=C(C=CCC4)C=Cc4ccccc43)cc12.
What is the InChIKey of 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine?
The InChIKey is VHNUVNNDJUMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2/c1-49(2,3)47-39-29-27-38(52-45-21-13-9-17-35(45)25-26-36-18-10-14-22-46(36)52)32-42(39)48(50(4,5)6)40-30-28-37(31-41(40)47)51-43-19-11-7-15-33(43)23-24-34-16-8-12-20-44(34)51/h7-13,15-21,23-32H,14,22H2,1-6H3.
What are the key properties of 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine?
11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine has a molecular weight of 674.93 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 89090747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).