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

C68H54N2 — CID 89111259

IUPAC11-[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
SMILESC1=CC2C=CC=C(c3c4cc(N5C6=C(CCC=C6)CCC6=C5C=CCC6)ccc4c(-c4ccccc4-c4cccc5ccccc45)c4cc(N5c6ccccc6CCc6ccccc65)ccc34)C2C=C1
InChIInChI=1S/C68H54N2/c1-7-25-53-45(17-1)23-15-29-55(53)56-27-9-10-28-58(56)68-60-42-40-51(69-63-31-11-3-19-47(63)35-36-48-20-4-12-32-64(48)69)43-61(60)67(57-30-16-24-46-18-2-8-26-54(46)57)59-41-39-52(44-62(59)68)70-65-33-13-5-21-49(65)37-38-50-22-6-14-34-66(50)70/h1-2,5-18,21-34,39-44,46,54H,3-4,19-20,35-38H2
InChIKeyYSFKTMHQANSKRR-UHFFFAOYSA-N
MW899.19 g/mol
LogP18.17
Rot. Bonds5

About 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

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 (PubChem CID 89111259) has the molecular formula C68H54N2 and a molecular weight of 899.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID89111259
Molecular FormulaC68H54N2
Molecular Weight899.19 g/mol
Exact Mass898.43
IUPAC Name11-[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
SMILESC1=CC2C=CC=C(c3c4cc(N5C6=C(CCC=C6)CCC6=C5C=CCC6)ccc4c(-c4ccccc4-c4cccc5ccccc45)c4cc(N5c6ccccc6CCc6ccccc65)ccc34)C2C=C1
InChIInChI=1S/C68H54N2/c1-7-25-53-45(17-1)23-15-29-55(53)56-27-9-10-28-58(56)68-60-42-40-51(69-63-31-11-3-19-47(63)35-36-48-20-4-12-32-64(48)69)43-61(60)67(57-30-16-24-46-18-2-8-26-54(46)57)59-41-39-52(44-62(59)68)70-65-33-13-5-21-49(65)37-38-50-22-6-14-34-66(50)70/h1-2,5-18,21-34,39-44,46,54H,3-4,19-20,35-38H2
InChIKeyYSFKTMHQANSKRR-UHFFFAOYSA-N
XLogP18.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.19
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
5-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-6-(10-methyl-1,2-dihydrophenazin-5-yl)-10-naphthalen-1-ylanthracen-2-yl]-10-methylphenazine
CID 163720224
10-(9,10-dinaphthalen-1-yl-6-spiro[1,2-dihydroacridine-9,1'-cyclopentane]-10-ylanthracen-2-yl)spiro[acridine-9,1'-cyclopentane]
CID 89110991
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 59220392
10-[6-(9H-acridin-10-yl)-9-naphthalen-1-yl-10-phenylanthracen-2-yl]-9H-acridine
CID 59219788
10-[9-(1,8a-dihydronaphthalen-2-yl)-6-(2,9-dihydro-1H-acridin-10-yl)-10-(9,9-dimethylfluoren-1-yl)anthracen-2-yl]-9H-acridine
CID 89111010
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-1-yl-10-(6-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 89110917
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2C=CC=C(c3c4cc(N5C6=C(CCC=C6)CCC6=C5C=CCC6)ccc4c(-c4ccccc4-c4cccc5ccccc45)c4cc(N5c6ccccc6CCc6ccccc65)ccc34)C2C=C1.
What is the InChIKey of 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?
The InChIKey is YSFKTMHQANSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2/c1-7-25-53-45(17-1)23-15-29-55(53)56-27-9-10-28-58(56)68-60-42-40-51(69-63-31-11-3-19-47(63)35-36-48-20-4-12-32-64(48)69)43-61(60)67(57-30-16-24-46-18-2-8-26-54(46)57)59-41-39-52(44-62(59)68)70-65-33-13-5-21-49(65)37-38-50-22-6-14-34-66(50)70/h1-2,5-18,21-34,39-44,46,54H,3-4,19-20,35-38H2.
What are the key properties of 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?
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 has a molecular weight of 899.19 g/mol, XLogP of 18.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89111259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).