N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine

C56H57NO2 — CID 168804367

IUPACN-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine
SMILESC1=CC2=C(CC1)OC1=c3ccccc3=CC(N(C3=CCC(C4=CC5C(C=C4)OC4C(c6ccccc6)=CCCC45)C=C3)C3=CC=C([C@@H]4CCC5=C(CCCC5)C4)CC3)C21
InChIInChI=1S/C56H57NO2/c1-2-12-39(13-3-1)46-18-10-19-48-50-34-42(27-32-53(50)58-55(46)48)38-25-30-45(31-26-38)57(44-28-23-37(24-29-44)41-22-21-36-11-4-5-14-40(36)33-41)51-35-43-15-6-7-16-47(43)56-54(51)49-17-8-9-20-52(49)59-56/h1-3,6-8,12-13,15-18,23,25,27-28,30-32,34-35,38,41,48,50-51,53-55H,4-5,9-11,14,19-22,24,26,29,33H2/t38?,41-,48?,50?,51?,53?,54?,55?/m1/s1
InChIKeyQVSNJOJLJRENBA-BYISVJLDSA-N
MW776.08 g/mol
LogP11.62
Rot. Bonds6

About N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine

N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine (PubChem CID 168804367) has the molecular formula C56H57NO2 and a molecular weight of 776.08 g/mol. Its IUPAC name is N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine.

Molecular Properties

Compound NameN-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine
PubChem CID168804367
Molecular FormulaC56H57NO2
Molecular Weight776.08 g/mol
Exact Mass775.44
IUPAC NameN-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine
SMILESC1=CC2=C(CC1)OC1=c3ccccc3=CC(N(C3=CCC(C4=CC5C(C=C4)OC4C(c6ccccc6)=CCCC45)C=C3)C3=CC=C([C@@H]4CCC5=C(CCCC5)C4)CC3)C21
InChIInChI=1S/C56H57NO2/c1-2-12-39(13-3-1)46-18-10-19-48-50-34-42(27-32-53(50)58-55(46)48)38-25-30-45(31-26-38)57(44-28-23-37(24-29-44)41-22-21-36-11-4-5-14-40(36)33-41)51-35-43-15-6-7-16-47(43)56-54(51)49-17-8-9-20-52(49)59-56/h1-3,6-8,12-13,15-18,23,25,27-28,30-32,34-35,38,41,48,50-51,53-55H,4-5,9-11,14,19-22,24,26,29,33H2/t38?,41-,48?,50?,51?,53?,54?,55?/m1/s1
InChIKeyQVSNJOJLJRENBA-BYISVJLDSA-N
XLogP11.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.08
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine with MolForge

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Related Compounds

N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
CID 168805295
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
CID 167396396
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
CID 167396790
N-(3-cyclohexa-1,3-dien-1-ylcyclopenta-1,3-dien-1-yl)-4-cyclopenta-1,4-dien-1-yl-N-[(1S)-2-phenylcyclobut-2-en-1-yl]cyclohexa-1,5-dien-1-amine
CID 138493659
19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
CID 167044114
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 170063875
N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine
CID 168814800
9,9-dimethyl-N-[4-(9-phenyl-1,2,7,8-tetrahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-N-(4-pyridin-3-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydrofluoren-2-amine
CID 174290455
4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 69090419
2-[8-[9-[2-(4-dibenzofuran-4-ylphenyl)ethyl]-3,5,6,9-tetrahydro-2H-xanthen-3-yl]-5a,6-dihydrodibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142427343
5-methyl-2-phenylcyclohepta-1,3-diene
CID 143994099

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine?
The IUPAC name of N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine (CID 168804367) is N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine.
What is the SMILES notation for N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine?
The canonical SMILES for N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine is C1=CC2=C(CC1)OC1=c3ccccc3=CC(N(C3=CCC(C4=CC5C(C=C4)OC4C(c6ccccc6)=CCCC45)C=C3)C3=CC=C([C@@H]4CCC5=C(CCCC5)C4)CC3)C21.
What is the InChIKey of N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine?
The InChIKey is QVSNJOJLJRENBA-BYISVJLDSA-N. The full InChI is InChI=1S/C56H57NO2/c1-2-12-39(13-3-1)46-18-10-19-48-50-34-42(27-32-53(50)58-55(46)48)38-25-30-45(31-26-38)57(44-28-23-37(24-29-44)41-22-21-36-11-4-5-14-40(36)33-41)51-35-43-15-6-7-16-47(43)56-54(51)49-17-8-9-20-52(49)59-56/h1-3,6-8,12-13,15-18,23,25,27-28,30-32,34-35,38,41,48,50-51,53-55H,4-5,9-11,14,19-22,24,26,29,33H2/t38?,41-,48?,50?,51?,53?,54?,55?/m1/s1.
What are the key properties of N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine?
N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine has a molecular weight of 776.08 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-N-[4-(6-phenyl-4a,5a,8,9,9a,9b-hexahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6,6a,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-6-amine is sourced from PubChem (CID 168804367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).