N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine

C55H39NO — CID 163724663

IUPACN-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine
SMILESC1=CCC(N(C2=CC3=C(CC2)C2=C(CC3)c3c(c4ccccc4c4ccccc34)C23c2ccccc2-c2ccccc23)c2cccc3oc4ccccc4c23)C=C1
InChIInChI=1S/C55H39NO/c1-2-15-35(16-3-1)56(48-26-14-28-50-52(48)44-23-10-13-27-49(44)57-50)36-30-32-37-34(33-36)29-31-45-51-42-21-6-4-17-38(42)39-18-5-7-22-43(39)54(51)55(53(37)45)46-24-11-8-19-40(46)41-20-9-12-25-47(41)55/h1-15,17-28,33,35H,16,29-32H2
InChIKeyKUOFLNULWCTKIQ-UHFFFAOYSA-N
MW729.92 g/mol
LogP14.13
Rot. Bonds3

About N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine

N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine (PubChem CID 163724663) has the molecular formula C55H39NO and a molecular weight of 729.92 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine
PubChem CID163724663
Molecular FormulaC55H39NO
Molecular Weight729.92 g/mol
Exact Mass729.30
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine
SMILESC1=CCC(N(C2=CC3=C(CC2)C2=C(CC3)c3c(c4ccccc4c4ccccc34)C23c2ccccc2-c2ccccc23)c2cccc3oc4ccccc4c23)C=C1
InChIInChI=1S/C55H39NO/c1-2-15-35(16-3-1)56(48-26-14-28-50-52(48)44-23-10-13-27-49(44)57-50)36-30-32-37-34(33-36)29-31-45-51-42-21-6-4-17-38(42)39-18-5-7-22-43(39)54(51)55(53(37)45)46-24-11-8-19-40(46)41-20-9-12-25-47(41)55/h1-15,17-28,33,35H,16,29-32H2
InChIKeyKUOFLNULWCTKIQ-UHFFFAOYSA-N
XLogP14.13
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.92
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine with MolForge

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Related Compounds

N-phenyl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yldibenzofuran-1-amine
CID 140962533
1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,7-N,7-N-tetraphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-1,3,7-triamine
CID 155484219
N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-1-amine
CID 177063669
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-1-amine
CID 176583162
N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 170301062
N-dibenzofuran-1-yl-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 138716831
12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
CID 156554685
N-dibenzofuran-1-yl-N-(2-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130465181
CID 89104631
CID 89104631
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476859
1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-diphenylfluoren-3-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
CID 155312684
spiro[fluorene-9,16'-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene]
CID 155624644

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine (CID 163724663) is N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine is C1=CCC(N(C2=CC3=C(CC2)C2=C(CC3)c3c(c4ccccc4c4ccccc34)C23c2ccccc2-c2ccccc23)c2cccc3oc4ccccc4c23)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine?
The InChIKey is KUOFLNULWCTKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NO/c1-2-15-35(16-3-1)56(48-26-14-28-50-52(48)44-23-10-13-27-49(44)57-50)36-30-32-37-34(33-36)29-31-45-51-42-21-6-4-17-38(42)39-18-5-7-22-43(39)54(51)55(53(37)45)46-24-11-8-19-40(46)41-20-9-12-25-47(41)55/h1-15,17-28,33,35H,16,29-32H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine?
N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine has a molecular weight of 729.92 g/mol, XLogP of 14.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),18(23),19-decaene]-20'-yldibenzofuran-1-amine is sourced from PubChem (CID 163724663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).