N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline

C79H64N2O2 — CID 145276701

IUPACN-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline
SMILESC=C/C=C\c1c(-c2ccc3c(c2)C2(c4cc(N(C5=CC=C(C(C)(C)C)CC5)c5cccc6c5oc5ccccc56)ccc4-3)c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)oc2ccccc12.CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C69H49NO2.C10H15N/c1-5-6-17-52-49-20-10-13-28-62(49)71-66(52)41-30-36-47-48-37-35-44(70(43-33-31-42(32-34-43)68(2,3)4)61-27-16-24-53-50-21-11-14-29-63(50)72-67(53)61)39-59(48)69(58(47)38-41)57-26-12-9-22-54(57)65-55-25-15-23-51-45-18-7-8-19-46(45)56(64(51)55)40-60(65)69;1-10(2,3)8-4-6-9(11)7-5-8/h5-31,33,35-40H,1,32,34H2,2-4H3;4-7H,11H2,1-3H3/b17-6-;
InChIKeyXDTRONPZGDSJMQ-MHUGMFFYSA-N
MW1073.39 g/mol
LogP21.70
Rot. Bonds6

About N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline

N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline (PubChem CID 145276701) has the molecular formula C79H64N2O2 and a molecular weight of 1073.39 g/mol. Its IUPAC name is N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline.

Molecular Properties

Compound NameN-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline
PubChem CID145276701
Molecular FormulaC79H64N2O2
Molecular Weight1073.39 g/mol
Exact Mass1072.50
IUPAC NameN-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline
SMILESC=C/C=C\c1c(-c2ccc3c(c2)C2(c4cc(N(C5=CC=C(C(C)(C)C)CC5)c5cccc6c5oc5ccccc56)ccc4-3)c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)oc2ccccc12.CC(C)(C)c1ccc(N)cc1
InChIInChI=1S/C69H49NO2.C10H15N/c1-5-6-17-52-49-20-10-13-28-62(49)71-66(52)41-30-36-47-48-37-35-44(70(43-33-31-42(32-34-43)68(2,3)4)61-27-16-24-53-50-21-11-14-29-63(50)72-67(53)61)39-59(48)69(58(47)38-41)57-26-12-9-22-54(57)65-55-25-15-23-51-45-18-7-8-19-46(45)56(64(51)55)40-60(65)69;1-10(2,3)8-4-6-9(11)7-5-8/h5-31,33,35-40H,1,32,34H2,2-4H3;4-7H,11H2,1-3H3/b17-6-;
InChIKeyXDTRONPZGDSJMQ-MHUGMFFYSA-N
XLogP21.70
TPSA55.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.39
LogP ≤ 521.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline with MolForge

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Related Compounds

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
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 126712541
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-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine
CID 177114159
N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
CID 163536549
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174287074
2',7'-ditert-butyl-N,N-bis(4-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 170535488
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915337
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzofuran-6-amine
CID 171444535
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylphenyl)fluoren-2-amine;methane;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine;N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylphenyl)dibenzofuran-4-amine
CID 162207264
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174287009
N-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yldibenzofuran-4-amine
CID 164960101

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline?
The IUPAC name of N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline (CID 145276701) is N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline.
What is the SMILES notation for N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline?
The canonical SMILES for N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline is C=C/C=C\c1c(-c2ccc3c(c2)C2(c4cc(N(C5=CC=C(C(C)(C)C)CC5)c5cccc6c5oc5ccccc56)ccc4-3)c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)oc2ccccc12.CC(C)(C)c1ccc(N)cc1.
What is the InChIKey of N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline?
The InChIKey is XDTRONPZGDSJMQ-MHUGMFFYSA-N. The full InChI is InChI=1S/C69H49NO2.C10H15N/c1-5-6-17-52-49-20-10-13-28-62(49)71-66(52)41-30-36-47-48-37-35-44(70(43-33-31-42(32-34-43)68(2,3)4)61-27-16-24-53-50-21-11-14-29-63(50)72-67(53)61)39-59(48)69(58(47)38-41)57-26-12-9-22-54(57)65-55-25-15-23-51-45-18-7-8-19-46(45)56(64(51)55)40-60(65)69;1-10(2,3)8-4-6-9(11)7-5-8/h5-31,33,35-40H,1,32,34H2,2-4H3;4-7H,11H2,1-3H3/b17-6-;.
What are the key properties of N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline?
N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline has a molecular weight of 1073.39 g/mol, XLogP of 21.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[(1Z)-buta-1,3-dienyl]-1-benzofuran-2-yl]spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)dibenzofuran-4-amine;4-tert-butylaniline is sourced from PubChem (CID 145276701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).