N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine

C60H61N — CID 126548676

IUPACN-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine
SMILESC=C/C=C\C(=C/C)C1(C2=CCC=CC=C2)C(C)=C(/C=C(\C)N(c2ccc(C)c(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)C(C)(CC)c2ccccc2-3)C2=C1C=CCC=C2
InChIInChI=1S/C60H61N/c1-10-13-26-45(11-2)60(47-29-18-14-15-19-30-47)44(6)53(51-31-22-17-23-34-55(51)60)39-43(5)61(48-36-35-42(4)56(40-48)58(7,8)46-27-20-16-21-28-46)49-37-38-52-50-32-24-25-33-54(50)59(9,12-3)57(52)41-49/h10-11,13-16,18,20-41H,1,12,17,19H2,2-9H3/b26-13-,43-39+,45-11+
InChIKeyYIHBOWNJGCFPDC-VQHQAIGVSA-N
MW796.15 g/mol
LogP16.32
Rot. Bonds11

About N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine

N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine (PubChem CID 126548676) has the molecular formula C60H61N and a molecular weight of 796.15 g/mol. Its IUPAC name is N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine.

Molecular Properties

Compound NameN-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine
PubChem CID126548676
Molecular FormulaC60H61N
Molecular Weight796.15 g/mol
Exact Mass795.48
IUPAC NameN-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine
SMILESC=C/C=C\C(=C/C)C1(C2=CCC=CC=C2)C(C)=C(/C=C(\C)N(c2ccc(C)c(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)C(C)(CC)c2ccccc2-3)C2=C1C=CCC=C2
InChIInChI=1S/C60H61N/c1-10-13-26-45(11-2)60(47-29-18-14-15-19-30-47)44(6)53(51-31-22-17-23-34-55(51)60)39-43(5)61(48-36-35-42(4)56(40-48)58(7,8)46-27-20-16-21-28-46)49-37-38-52-50-32-24-25-33-54(50)59(9,12-3)57(52)41-49/h10-11,13-16,18,20-41H,1,12,17,19H2,2-9H3/b26-13-,43-39+,45-11+
InChIKeyYIHBOWNJGCFPDC-VQHQAIGVSA-N
XLogP16.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.15
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine with MolForge

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Related Compounds

ethane;2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclopentyl]cyclohepta-1,3,5-triene;methane
CID 145162822
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3,3-dimethyl-1-phenylinden-2-one
CID 138623375
2-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-7-N-phenylfluorene-2,7-diamine
CID 89241256
N-(4-anthracen-9-yl-3-phenylphenyl)-N-[(2E,4Z,7E,9Z)-dodeca-2,4,7,9,11-pentaen-3-yl]-9,9-dimethylfluoren-2-amine
CID 134194251
6,12-diethyl-6,12-dimethylindeno[1,2-b]fluorene
CID 144770955
9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[4-[(2E)-2-pent-4-enylidene-1,5-diphenyl-3H-indol-7-yl]phenyl]-N,9-diphenylfluoren-2-amine
CID 145110271
N-[(1E,3Z)-1-[3,4-bis(ethenyl)azet-2-yl]penta-1,3-dien-2-yl]-N-phenylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-6-amine
CID 143476023
3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
CID 142385277
1-[6-(dimethylamino)-10,10-dimethyl-3H-anthracen-9-yl]ethanone
CID 170787575
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]fluoren-2-amine
CID 168810581
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
CID 145317858
N-(3-tert-butyl-4-methylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-ethenyl-2-methyl-1-benzofuran-4-amine
CID 153369102

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine?
The IUPAC name of N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine (CID 126548676) is N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine.
What is the SMILES notation for N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine?
The canonical SMILES for N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine is C=C/C=C\C(=C/C)C1(C2=CCC=CC=C2)C(C)=C(/C=C(\C)N(c2ccc(C)c(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)C(C)(CC)c2ccccc2-3)C2=C1C=CCC=C2.
What is the InChIKey of N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine?
The InChIKey is YIHBOWNJGCFPDC-VQHQAIGVSA-N. The full InChI is InChI=1S/C60H61N/c1-10-13-26-45(11-2)60(47-29-18-14-15-19-30-47)44(6)53(51-31-22-17-23-34-55(51)60)39-43(5)61(48-36-35-42(4)56(40-48)58(7,8)46-27-20-16-21-28-46)49-37-38-52-50-32-24-25-33-54(50)59(9,12-3)57(52)41-49/h10-11,13-16,18,20-41H,1,12,17,19H2,2-9H3/b26-13-,43-39+,45-11+.
What are the key properties of N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine?
N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine has a molecular weight of 796.15 g/mol, XLogP of 16.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-cyclohepta-1,4,6-trien-1-yl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-methyl-6H-azulen-1-yl]prop-1-en-2-yl]-9-ethyl-9-methyl-N-[4-methyl-3-(2-phenylpropan-2-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 126548676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).