11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C44H38N2 — CID 89090603

IUPAC11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1c2ccc(N3c4ccccc4CCc4ccccc43)cc2c(C)c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc12
InChIInChI=1S/C44H38N2/c1-29-37-25-23-36(46-43-17-9-5-13-33(43)21-22-34-14-6-10-18-44(34)46)28-40(37)30(2)38-26-24-35(27-39(29)38)45-41-15-7-3-11-31(41)19-20-32-12-4-8-16-42(32)45/h3-9,11-17,23-28H,10,18-22H2,1-2H3
InChIKeyNQZBBSMOYIXSNJ-UHFFFAOYSA-N
MW594.80 g/mol
LogP11.87
Rot. Bonds2

About 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89090603) has the molecular formula C44H38N2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID89090603
Molecular FormulaC44H38N2
Molecular Weight594.80 g/mol
Exact Mass594.30
IUPAC Name11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1c2ccc(N3c4ccccc4CCc4ccccc43)cc2c(C)c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc12
InChIInChI=1S/C44H38N2/c1-29-37-25-23-36(46-43-17-9-5-13-33(43)21-22-34-14-6-10-18-44(34)46)28-40(37)30(2)38-26-24-35(27-39(29)38)45-41-15-7-3-11-31(41)19-20-32-12-4-8-16-42(32)45/h3-9,11-17,23-28H,10,18-22H2,1-2H3
InChIKeyNQZBBSMOYIXSNJ-UHFFFAOYSA-N
XLogP11.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine with MolForge

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Related Compounds

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
8,8,14,14-tetramethyl-5-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)-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 70893333
10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-9H-acridine
CID 89000018
11-propan-2-yl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
CID 70973534
[2,6-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-trimethylsilylanthracen-9-yl]-trimethylsilane
CID 59220657
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,10-bis(4-methylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59220889
11-[5-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)benzo[c]phenanthren-8-yl]-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
CID 89086052
11-[5-[(E)-2-[7'-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89070945
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-dimethylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 59220726
11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 89090747
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-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89111113

Frequently Asked Questions

What is the IUPAC name of 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 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) is 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is Cc1c2ccc(N3c4ccccc4CCc4ccccc43)cc2c(C)c2ccc(N3C4=C(C=CCC4)CCc4ccccc43)cc12.
What is the InChIKey of 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is NQZBBSMOYIXSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2/c1-29-37-25-23-36(46-43-17-9-5-13-33(43)21-22-34-14-6-10-18-44(34)46)28-40(37)30(2)38-26-24-35(27-39(29)38)45-41-15-7-3-11-31(41)19-20-32-12-4-8-16-42(32)45/h3-9,11-17,23-28H,10,18-22H2,1-2H3.
What are the key properties of 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 594.80 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[9,10-dimethyl-6-(5,6,9,10-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89090603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).