(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol

C82H74N2O2 — CID 142304480

IUPAC(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol
SMILESC=C/C(=C(\C)O)N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1-c1ccccc1C3(C)C)C=Cc1c(cc(N(c3ccc(C(C)(C)C)cc3)c3cccc4c3oc3ccccc34)c3c1C(C)(C)C1=C3C=CCC1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C82H74N2O2/c1-13-68(49(2)85)83(52-41-37-50(38-42-52)78(3,4)5)70-47-66-60(75-73(70)58-28-16-19-31-62(58)80(75,9)10)45-46-61-67(82(66)64-33-21-14-25-54(64)55-26-15-22-34-65(55)82)48-71(74-59-29-17-20-32-63(59)81(11,12)76(61)74)84(53-43-39-51(40-44-53)79(6,7)8)69-35-24-30-57-56-27-18-23-36-72(56)86-77(57)69/h13-19,21-31,33-48,85H,1,20,32H2,2-12H3/b68-49-
InChIKeyCQMWHXGOMFNGFQ-LACRHMSPSA-N
MW1119.51 g/mol
LogP22.31
Rot. Bonds7

About (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol

(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol (PubChem CID 142304480) has the molecular formula C82H74N2O2 and a molecular weight of 1119.51 g/mol. Its IUPAC name is (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol
PubChem CID142304480
Molecular FormulaC82H74N2O2
Molecular Weight1119.51 g/mol
Exact Mass1118.58
IUPAC Name(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol
SMILESC=C/C(=C(\C)O)N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1-c1ccccc1C3(C)C)C=Cc1c(cc(N(c3ccc(C(C)(C)C)cc3)c3cccc4c3oc3ccccc34)c3c1C(C)(C)C1=C3C=CCC1)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C82H74N2O2/c1-13-68(49(2)85)83(52-41-37-50(38-42-52)78(3,4)5)70-47-66-60(75-73(70)58-28-16-19-31-62(58)80(75,9)10)45-46-61-67(82(66)64-33-21-14-25-54(64)55-26-15-22-34-65(55)82)48-71(74-59-29-17-20-32-63(59)81(11,12)76(61)74)84(53-43-39-51(40-44-53)79(6,7)8)69-35-24-30-57-56-27-18-23-36-72(56)86-77(57)69/h13-19,21-31,33-48,85H,1,20,32H2,2-12H3/b68-49-
InChIKeyCQMWHXGOMFNGFQ-LACRHMSPSA-N
XLogP22.31
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.51
LogP ≤ 522.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
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N-(11,11-dimethylbenzo[a]fluoren-6-yl)-N-phenyldibenzofuran-4-amine
CID 164929416
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-(9,9-dimethylfluoren-2-yl)-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161205657
2',7'-ditert-butyl-N-dibenzofuran-4-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174287136
N-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)dibenzofuran-4-amine
CID 142481057
7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine
CID 145276713
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-26,26-dimethyl-12-N,18-N-dinaphthalen-1-yl-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163596922
9-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-di(dibenzofuran-4-yl)-14,14-dimethyl-9-(4-trimethylsilylphenyl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15,17,19-nonaene-6,12-diamine
CID 163883040
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)spiro[7,8-dihydrofluorene-9,9'-fluorene]-1-amine
CID 166705641
2,7-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-4'-amine
CID 174287675
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915337
N-(4-tert-butylphenyl)-N-(2-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-3-amine
CID 121444454

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol?
The IUPAC name of (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol (CID 142304480) is (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol.
What is the SMILES notation for (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol?
The canonical SMILES for (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol is C=C/C(=C(\C)O)N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1-c1ccccc1C3(C)C)C=Cc1c(cc(N(c3ccc(C(C)(C)C)cc3)c3cccc4c3oc3ccccc34)c3c1C(C)(C)C1=C3C=CCC1)C21c2ccccc2-c2ccccc21.
What is the InChIKey of (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol?
The InChIKey is CQMWHXGOMFNGFQ-LACRHMSPSA-N. The full InChI is InChI=1S/C82H74N2O2/c1-13-68(49(2)85)83(52-41-37-50(38-42-52)78(3,4)5)70-47-66-60(75-73(70)58-28-16-19-31-62(58)80(75,9)10)45-46-61-67(82(66)64-33-21-14-25-54(64)55-26-15-22-34-65(55)82)48-71(74-59-29-17-20-32-63(59)81(11,12)76(61)74)84(53-43-39-51(40-44-53)79(6,7)8)69-35-24-30-57-56-27-18-23-36-72(56)86-77(57)69/h13-19,21-31,33-48,85H,1,20,32H2,2-12H3/b68-49-.
What are the key properties of (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol?
(2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol has a molecular weight of 1119.51 g/mol, XLogP of 22.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-tert-butyl-N-[28'-(4-tert-butyl-N-dibenzofuran-4-ylanilino)-13',13',20',20'-tetramethylspiro[fluorene-9,2'-heptacyclo[16.11.0.03,15.06,14.07,12.019,27.021,26]nonacosa-1(29),3,5,7,9,11,14,16,18,21(26),24,27-dodecaene]-5'-yl]anilino)penta-2,4-dien-2-ol is sourced from PubChem (CID 142304480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).