2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

C81H72N4 — CID 134360445

IUPAC2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
SMILESCC(C)=C/C=C(\C)N(c1ccc(C)cc1)c1ccc2c(c1)C1(c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc21
InChIInChI=1S/C81H72N4/c1-53(2)11-26-61(10)82(62-27-12-54(3)13-28-62)69-41-45-73-74-46-42-70(83(63-29-14-55(4)15-30-63)64-31-16-56(5)17-32-64)50-78(74)81(77(73)49-69)79-51-71(84(65-33-18-57(6)19-34-65)66-35-20-58(7)21-36-66)43-47-75(79)76-48-44-72(52-80(76)81)85(67-37-22-59(8)23-38-67)68-39-24-60(9)25-40-68/h11-52H,1-10H3/b61-26+
InChIKeyFZXZUJUQHIXZJT-VYFHDEQZSA-N
MW1101.49 g/mol
LogP22.61
Rot. Bonds13

About 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine (PubChem CID 134360445) has the molecular formula C81H72N4 and a molecular weight of 1101.49 g/mol. Its IUPAC name is 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine.

Molecular Properties

Compound Name2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
PubChem CID134360445
Molecular FormulaC81H72N4
Molecular Weight1101.49 g/mol
Exact Mass1100.58
IUPAC Name2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
SMILESCC(C)=C/C=C(\C)N(c1ccc(C)cc1)c1ccc2c(c1)C1(c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc21
InChIInChI=1S/C81H72N4/c1-53(2)11-26-61(10)82(62-27-12-54(3)13-28-62)69-41-45-73-74-46-42-70(83(63-29-14-55(4)15-30-63)64-31-16-56(5)17-32-64)50-78(74)81(77(73)49-69)79-51-71(84(65-33-18-57(6)19-34-65)66-35-20-58(7)21-36-66)43-47-75(79)76-48-44-72(52-80(76)81)85(67-37-22-59(8)23-38-67)68-39-24-60(9)25-40-68/h11-52H,1-10H3/b61-26+
InChIKeyFZXZUJUQHIXZJT-VYFHDEQZSA-N
XLogP22.61
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.49
LogP ≤ 522.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine with MolForge

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Related Compounds

2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 138571645
2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-2-N,2-N',7-N,7-N'-tetrakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 57337080
1'-ethenyl-2-methyl-2'-[(E)-2-(4-methyl-N-(4-methylphenyl)anilino)prop-1-enyl]-5-N,5-N,5-N',5-N'-tetrakis(4-methylphenyl)-1-[(Z)-prop-1-enyl]-3,3'-spirobi[indene]-5,5'-diamine
CID 166923451
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
9,9-bis(2,4-dimethylphenyl)-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine
CID 139762405
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene-2,8-diamine
CID 59800971
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 70848334
2-N,7-N-bis(4-methylphenyl)-9-phenyl-2-N,7-N,9-tris(4-phenylphenyl)fluorene-2,7-diamine
CID 58795183

Frequently Asked Questions

What is the IUPAC name of 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The IUPAC name of 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine (CID 134360445) is 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine.
What is the SMILES notation for 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The canonical SMILES for 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine is CC(C)=C/C=C(\C)N(c1ccc(C)cc1)c1ccc2c(c1)C1(c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc21.
What is the InChIKey of 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
The InChIKey is FZXZUJUQHIXZJT-VYFHDEQZSA-N. The full InChI is InChI=1S/C81H72N4/c1-53(2)11-26-61(10)82(62-27-12-54(3)13-28-62)69-41-45-73-74-46-42-70(83(63-29-14-55(4)15-30-63)64-31-16-56(5)17-32-64)50-78(74)81(77(73)49-69)79-51-71(84(65-33-18-57(6)19-34-65)66-35-20-58(7)21-36-66)43-47-75(79)76-48-44-72(52-80(76)81)85(67-37-22-59(8)23-38-67)68-39-24-60(9)25-40-68/h11-52H,1-10H3/b61-26+.
What are the key properties of 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine?
2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine has a molecular weight of 1101.49 g/mol, XLogP of 22.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine is sourced from PubChem (CID 134360445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).