3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine

C60H41NO — CID 130464722

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
SMILESC=C/C=C\c1c(C)oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4c3ccc3ccccc43)cc12
InChIInChI=1S/C60H41NO/c1-3-4-19-46-39(2)62-58-36-33-45(38-53(46)58)61(43-30-27-41(28-31-43)40-16-6-5-7-17-40)44-32-35-56-52(37-44)49-22-11-10-21-48(49)50-23-12-14-25-54(50)60(56)55-26-15-13-24-51(55)59-47-20-9-8-18-42(47)29-34-57(59)60/h3-38H,1H2,2H3/b19-4-
InChIKeyXGTOQECYKSQGTK-PVOVUMCXSA-N
MW791.99 g/mol
LogP16.24
Rot. Bonds6

About 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine

3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine (PubChem CID 130464722) has the molecular formula C60H41NO and a molecular weight of 791.99 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
PubChem CID130464722
Molecular FormulaC60H41NO
Molecular Weight791.99 g/mol
Exact Mass791.32
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine
SMILESC=C/C=C\c1c(C)oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4c3ccc3ccccc43)cc12
InChIInChI=1S/C60H41NO/c1-3-4-19-46-39(2)62-58-36-33-45(38-53(46)58)61(43-30-27-41(28-31-43)40-16-6-5-7-17-40)44-32-35-56-52(37-44)49-22-11-10-21-48(49)50-23-12-14-25-54(50)60(56)55-26-15-13-24-51(55)59-47-20-9-8-18-42(47)29-34-57(59)60/h3-38H,1H2,2H3/b19-4-
InChIKeyXGTOQECYKSQGTK-PVOVUMCXSA-N
XLogP16.24
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine with MolForge

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Related Compounds

N-phenyl-N-(4-phenylphenyl)-8-spiro[benzo[g]fluorene-7,9'-fluorene]-9-yldibenzofuran-2-amine
CID 135299719
N,N-bis(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193953
N-dibenzofuran-2-yl-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-xanthene]-10-amine
CID 164730958
N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[benzo[g]fluorene-7,9'-xanthene]-9-amine
CID 138476405
N-naphthalen-2-yl-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 134216072
N-naphthalen-2-yl-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193952
N,N-bis(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-amine
CID 140918835
N-dibenzofuran-2-yl-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-xanthene]-9-amine
CID 164730810
N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193960
N-dibenzofuran-2-yl-N-(4-phenylphenyl)spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463127
N-(4-phenylphenyl)-N-spiro[benzo[a]fluorene-11,9'-fluorene]-9-ylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134194037
N-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 139352859

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine (CID 130464722) is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine is C=C/C=C\c1c(C)oc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4c3ccc3ccccc43)cc12.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine?
The InChIKey is XGTOQECYKSQGTK-PVOVUMCXSA-N. The full InChI is InChI=1S/C60H41NO/c1-3-4-19-46-39(2)62-58-36-33-45(38-53(46)58)61(43-30-27-41(28-31-43)40-16-6-5-7-17-40)44-32-35-56-52(37-44)49-22-11-10-21-48(49)50-23-12-14-25-54(50)60(56)55-26-15-13-24-51(55)59-47-20-9-8-18-42(47)29-34-57(59)60/h3-38H,1H2,2H3/b19-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine?
3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine has a molecular weight of 791.99 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N-(4-phenylphenyl)-N-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1-benzofuran-5-amine is sourced from PubChem (CID 130464722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).