2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole

C65H51N3S — CID 89111421

IUPAC2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole
SMILESC1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3ccc4c(c3)CCC=C4)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(C3=CC=C(c4nc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C65H51N3S/c1-2-18-49-39-50(34-25-42(49)13-1)64-54-38-36-51(67-58-20-8-3-14-43(58)26-27-44-15-4-9-21-59(44)67)40-55(54)63(47-30-32-48(33-31-47)65-66-57-19-7-12-24-62(57)69-65)53-37-35-52(41-56(53)64)68-60-22-10-5-16-45(60)28-29-46-17-6-11-23-61(46)68/h1,3,5-14,16-17,19-25,30,32,34-41H,2,4,15,18,26-29,31,33H2
InChIKeyRNLCDZKQCWAQNQ-UHFFFAOYSA-N
MW906.21 g/mol
LogP17.75
Rot. Bonds5

About 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole

2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole (PubChem CID 89111421) has the molecular formula C65H51N3S and a molecular weight of 906.21 g/mol. Its IUPAC name is 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole
PubChem CID89111421
Molecular FormulaC65H51N3S
Molecular Weight906.21 g/mol
Exact Mass905.38
IUPAC Name2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole
SMILESC1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3ccc4c(c3)CCC=C4)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(C3=CC=C(c4nc5ccccc5s4)CC3)c2c1
InChIInChI=1S/C65H51N3S/c1-2-18-49-39-50(34-25-42(49)13-1)64-54-38-36-51(67-58-20-8-3-14-43(58)26-27-44-15-4-9-21-59(44)67)40-55(54)63(47-30-32-48(33-31-47)65-66-57-19-7-12-24-62(57)69-65)53-37-35-52(41-56(53)64)68-60-22-10-5-16-45(60)28-29-46-17-6-11-23-61(46)68/h1,3,5-14,16-17,19-25,30,32,34-41H,2,4,15,18,26-29,31,33H2
InChIKeyRNLCDZKQCWAQNQ-UHFFFAOYSA-N
XLogP17.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.21
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

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
11-[9-naphthalen-1-yl-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6,7,8-tetrahydrobenzo[b][1]benzazepine
CID 89111273
2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59220641
11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89110850
1-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-phenylbenzimidazole
CID 168725301
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
1-[9-(7,8-dihydronaphthalen-2-yl)-10-(4-phenylphenyl)-6-piperidin-1-ylanthracen-2-yl]piperidine
CID 89111153
11-[10-(4a,8a-dihydronaphthalen-1-yl)-6-(3,4,5,6,7,8-hexahydrobenzo[b][1]benzazepin-11-yl)-9-(2-naphthalen-1-ylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89111259
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-[4-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(6-methyl-3-pyridinyl)pyridine
CID 88554687
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole (CID 89111421) is 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole is C1=CC2=C(CC1)CCc1ccccc1N2c1ccc2c(-c3ccc4c(c3)CCC=C4)c3cc(N4c5ccccc5CCc5ccccc54)ccc3c(C3=CC=C(c4nc5ccccc5s4)CC3)c2c1.
What is the InChIKey of 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole?
The InChIKey is RNLCDZKQCWAQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51N3S/c1-2-18-49-39-50(34-25-42(49)13-1)64-54-38-36-51(67-58-20-8-3-14-43(58)26-27-44-15-4-9-21-59(44)67)40-55(54)63(47-30-32-48(33-31-47)65-66-57-19-7-12-24-62(57)69-65)53-37-35-52(41-56(53)64)68-60-22-10-5-16-45(60)28-29-46-17-6-11-23-61(46)68/h1,3,5-14,16-17,19-25,30,32,34-41H,2,4,15,18,26-29,31,33H2.
What are the key properties of 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole?
2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole has a molecular weight of 906.21 g/mol, XLogP of 17.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 89111421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).