ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine

C69H61N — CID 142614718

IUPACethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine
SMILESC=C/C=C(\CC)C1(c2ccccc2)c2ccccc2-c2ccc(N(C3=CCCC(c4cc5ccccc5c5ccccc45)=C3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc21.CC.CC
InChIInChI=1S/C65H49N.2C2H6/c1-3-20-48(4-2)65(49-25-6-5-7-26-49)63-36-17-16-35-59(63)60-38-37-52(43-64(60)65)66(50-27-18-23-44(39-50)61-41-46-21-8-10-29-53(46)55-31-12-14-33-57(55)61)51-28-19-24-45(40-51)62-42-47-22-9-11-30-54(47)56-32-13-15-34-58(56)62;2*1-2/h3,5-18,20-23,25-43H,1,4,19,24H2,2H3;2*1-2H3/b48-20+;;
InChIKeyJAXWAQBZOKGMAD-YPLRXGCYSA-N
MW904.25 g/mol
LogP19.76
Rot. Bonds9

About ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine

ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine (PubChem CID 142614718) has the molecular formula C69H61N and a molecular weight of 904.25 g/mol. Its IUPAC name is ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine.

Molecular Properties

Compound Nameethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine
PubChem CID142614718
Molecular FormulaC69H61N
Molecular Weight904.25 g/mol
Exact Mass903.48
IUPAC Nameethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine
SMILESC=C/C=C(\CC)C1(c2ccccc2)c2ccccc2-c2ccc(N(C3=CCCC(c4cc5ccccc5c5ccccc45)=C3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc21.CC.CC
InChIInChI=1S/C65H49N.2C2H6/c1-3-20-48(4-2)65(49-25-6-5-7-26-49)63-36-17-16-35-59(63)60-38-37-52(43-64(60)65)66(50-27-18-23-44(39-50)61-41-46-21-8-10-29-53(46)55-31-12-14-33-57(55)61)51-28-19-24-45(40-51)62-42-47-22-9-11-30-54(47)56-32-13-15-34-58(56)62;2*1-2/h3,5-18,20-23,25-43H,1,4,19,24H2,2H3;2*1-2H3/b48-20+;;
InChIKeyJAXWAQBZOKGMAD-YPLRXGCYSA-N
XLogP19.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.25
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine with MolForge

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Related Compounds

9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine
CID 155304857
9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-phenanthren-9-yl-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118500632
N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614746
N-(3-phenanthren-3-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614658
N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170304780
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenanthren-9-yl-N-phenylfluoren-2-amine
CID 118500286
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-phenyl-N-(4-phenylphenyl)-N-[3-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]phenyl]fluoren-2-amine
CID 155424049
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158155243
N-(9,9-dimethylfluoren-2-yl)-7-phenanthren-9-yl-N-(4-phenylphenyl)triphenylen-2-amine
CID 134464892

Frequently Asked Questions

What is the IUPAC name of ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine?
The IUPAC name of ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine (CID 142614718) is ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine.
What is the SMILES notation for ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine?
The canonical SMILES for ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine is C=C/C=C(\CC)C1(c2ccccc2)c2ccccc2-c2ccc(N(C3=CCCC(c4cc5ccccc5c5ccccc45)=C3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc21.CC.CC.
What is the InChIKey of ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine?
The InChIKey is JAXWAQBZOKGMAD-YPLRXGCYSA-N. The full InChI is InChI=1S/C65H49N.2C2H6/c1-3-20-48(4-2)65(49-25-6-5-7-26-49)63-36-17-16-35-59(63)60-38-37-52(43-64(60)65)66(50-27-18-23-44(39-50)61-41-46-21-8-10-29-53(46)55-31-12-14-33-57(55)61)51-28-19-24-45(40-51)62-42-47-22-9-11-30-54(47)56-32-13-15-34-58(56)62;2*1-2/h3,5-18,20-23,25-43H,1,4,19,24H2,2H3;2*1-2H3/b48-20+;;.
What are the key properties of ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine?
ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine has a molecular weight of 904.25 g/mol, XLogP of 19.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine is sourced from PubChem (CID 142614718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).