8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine

C70H54N4 — CID 144907786

IUPAC8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine
SMILESC1=CCCC(c2ccc(N3c4ccc(C5=CC=C6C(C=Cc7ccccc7N6c6nc(-c7ccc(C8C=CCC9C=CC=CC98)cc7)c7ccccc7n6)C5)cc4C=Cc4cc(-c5ccccc5)ccc43)cc2)=C1
InChIInChI=1S/C70H54N4/c1-3-14-47(15-4-1)49-34-39-60(40-35-49)73-66-41-36-54(48-16-5-2-6-17-48)44-57(66)32-33-58-45-55(37-42-67(58)73)56-38-43-68-59(46-56)31-28-52-19-8-12-25-65(52)74(68)70-71-64-24-11-10-22-63(64)69(72-70)53-29-26-51(27-30-53)62-23-13-20-50-18-7-9-21-61(50)62/h1-3,5-14,16-19,21-45,50,59,61-62H,4,15,20,46H2
InChIKeyADMGTYUDOHKOGX-UHFFFAOYSA-N
MW951.23 g/mol
LogP18.20
Rot. Bonds7

About 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine

8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine (PubChem CID 144907786) has the molecular formula C70H54N4 and a molecular weight of 951.23 g/mol. Its IUPAC name is 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine
PubChem CID144907786
Molecular FormulaC70H54N4
Molecular Weight951.23 g/mol
Exact Mass950.43
IUPAC Name8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine
SMILESC1=CCCC(c2ccc(N3c4ccc(C5=CC=C6C(C=Cc7ccccc7N6c6nc(-c7ccc(C8C=CCC9C=CC=CC98)cc7)c7ccccc7n6)C5)cc4C=Cc4cc(-c5ccccc5)ccc43)cc2)=C1
InChIInChI=1S/C70H54N4/c1-3-14-47(15-4-1)49-34-39-60(40-35-49)73-66-41-36-54(48-16-5-2-6-17-48)44-57(66)32-33-58-45-55(37-42-67(58)73)56-38-43-68-59(46-56)31-28-52-19-8-12-25-65(52)74(68)70-71-64-24-11-10-22-63(64)69(72-70)53-29-26-51(27-30-53)62-23-13-20-50-18-7-9-21-61(50)62/h1-3,5-14,16-19,21-45,50,59,61-62H,4,15,20,46H2
InChIKeyADMGTYUDOHKOGX-UHFFFAOYSA-N
XLogP18.20
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.23
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-10-phenylacridin-2-yl)-10-(4-phenylquinazolin-2-yl)-[1,3]oxazolo[5,4-a]carbazole
CID 144788426
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 155205535
3-[9-[4-[5-(4-cyclohexa-1,3-dien-1-yl-3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 134236515
10-phenyl-3-[4-[9-(4-phenylquinazolin-2-yl)-5,6-dihydrocarbazol-3-yl]phenyl]phenothiazine
CID 134475861
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149622
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
22-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-8-hydroxy-8-(3-phenylphenyl)-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 134395964
10,10-dimethyl-22-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-18-(9-phenylcarbazol-3-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 118362782
2-cyclohexa-1,3-dien-1-yl-7-phenyl-9-[9-(2-phenylquinazolin-4-yl)dibenzofuran-3-yl]carbazole
CID 146334331
3-(1,9b-dihydrodibenzothiophen-4-yl)-9-[4-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]carbazole
CID 87160782
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159

Frequently Asked Questions

What is the IUPAC name of 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine?
The IUPAC name of 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine (CID 144907786) is 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine.
What is the SMILES notation for 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine?
The canonical SMILES for 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine is C1=CCCC(c2ccc(N3c4ccc(C5=CC=C6C(C=Cc7ccccc7N6c6nc(-c7ccc(C8C=CCC9C=CC=CC98)cc7)c7ccccc7n6)C5)cc4C=Cc4cc(-c5ccccc5)ccc43)cc2)=C1.
What is the InChIKey of 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine?
The InChIKey is ADMGTYUDOHKOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N4/c1-3-14-47(15-4-1)49-34-39-60(40-35-49)73-66-41-36-54(48-16-5-2-6-17-48)44-57(66)32-33-58-45-55(37-42-67(58)73)56-38-43-68-59(46-56)31-28-52-19-8-12-25-65(52)74(68)70-71-64-24-11-10-22-63(64)69(72-70)53-29-26-51(27-30-53)62-23-13-20-50-18-7-9-21-61(50)62/h1-3,5-14,16-19,21-45,50,59,61-62H,4,15,20,46H2.
What are the key properties of 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine?
8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine has a molecular weight of 951.23 g/mol, XLogP of 18.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[11-[4-[4-(1,4,4a,8a-tetrahydronaphthalen-1-yl)phenyl]quinazolin-2-yl]-4,4a-dihydrobenzo[b][1]benzazepin-3-yl]-11-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-phenylbenzo[b][1]benzazepine is sourced from PubChem (CID 144907786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).