N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide

C65H58IN — CID 145340328

IUPACN-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide
SMILESC=C(C/C=C(\N=C(/C)c1cccc(C2C=Cc3c(c4ccccc4c4ccccc34)-c3ccccc32)c1)c1ccc(-c2ccc3c(c2)C(C)(C)C2=C3CCC=C2)cc1)c1ccccc1.CC.I
InChIInChI=1S/C63H51N.C2H6.HI/c1-41(43-17-6-5-7-18-43)29-38-61(45-32-30-44(31-33-45)47-34-35-55-54-25-14-15-28-59(54)63(3,4)60(55)40-47)64-42(2)46-19-16-20-48(39-46)49-36-37-58-53-24-9-8-22-51(53)52-23-11-13-27-57(52)62(58)56-26-12-10-21-50(49)56;1-2;/h5-13,15-24,26-28,30-40,49H,1,14,25,29H2,2-4H3;1-2H3;1H/b61-38-,64-42+;;
InChIKeyKWQYTIGUCJYSKO-JIUPIYCESA-N
MW980.09 g/mol
LogP18.48
Rot. Bonds8

About N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide

N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide (PubChem CID 145340328) has the molecular formula C65H58IN and a molecular weight of 980.09 g/mol. Its IUPAC name is N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide.

Molecular Properties

Compound NameN-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide
PubChem CID145340328
Molecular FormulaC65H58IN
Molecular Weight980.09 g/mol
Exact Mass979.36
IUPAC NameN-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide
SMILESC=C(C/C=C(\N=C(/C)c1cccc(C2C=Cc3c(c4ccccc4c4ccccc34)-c3ccccc32)c1)c1ccc(-c2ccc3c(c2)C(C)(C)C2=C3CCC=C2)cc1)c1ccccc1.CC.I
InChIInChI=1S/C63H51N.C2H6.HI/c1-41(43-17-6-5-7-18-43)29-38-61(45-32-30-44(31-33-45)47-34-35-55-54-25-14-15-28-59(54)63(3,4)60(55)40-47)64-42(2)46-19-16-20-48(39-46)49-36-37-58-53-24-9-8-22-51(53)52-23-11-13-27-57(52)62(58)56-26-12-10-21-50(49)56;1-2;/h5-13,15-24,26-28,30-40,49H,1,14,25,29H2,2-4H3;1-2H3;1H/b61-38-,64-42+;;
InChIKeyKWQYTIGUCJYSKO-JIUPIYCESA-N
XLogP18.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.09
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide with MolForge

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Related Compounds

N'-[N-benzyl-C-(3-phenylphenyl)carbonimidoyl]-11-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-methyl-N-methylidene-4,7-dihydro-3H-benzo[g]fluorene-9-carboximidamide
CID 170022446
CID 145229229
CID 145229229
9-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-9-N,10-N-bis(9,9-dimethylfluoren-2-yl)-10-N-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene-9,10-diamine
CID 89187193
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-2-amine
CID 166906613
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
ethane;(4-methylcyclohexa-2,4-dien-1-yl)benzene;2'-[4-(4-methylphenyl)phenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
CID 145204090
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-6,7-dihydrodibenzothiophen-3-amine;ethane
CID 142406196
10-[3-[3-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenyl]-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole;propane
CID 142569178
10-[3-[3-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenyl]-11-[4-(8-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]benzo[a]carbazole
CID 142568970
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 155114067
ethane;20'-[3-[10-(1-ethenyl-3,3-dimethyl-2-propylinden-5-yl)anthracen-9-yl]phenyl]spiro[3,4-dihydrofluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,8,10,12,15(24),16,18(23),19,21-undecaene]
CID 145353190

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide?
The IUPAC name of N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide (CID 145340328) is N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide.
What is the SMILES notation for N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide?
The canonical SMILES for N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide is C=C(C/C=C(\N=C(/C)c1cccc(C2C=Cc3c(c4ccccc4c4ccccc34)-c3ccccc32)c1)c1ccc(-c2ccc3c(c2)C(C)(C)C2=C3CCC=C2)cc1)c1ccccc1.CC.I.
What is the InChIKey of N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide?
The InChIKey is KWQYTIGUCJYSKO-JIUPIYCESA-N. The full InChI is InChI=1S/C63H51N.C2H6.HI/c1-41(43-17-6-5-7-18-43)29-38-61(45-32-30-44(31-33-45)47-34-35-55-54-25-14-15-28-59(54)63(3,4)60(55)40-47)64-42(2)46-19-16-20-48(39-46)49-36-37-58-53-24-9-8-22-51(53)52-23-11-13-27-57(52)62(58)56-26-12-10-21-50(49)56;1-2;/h5-13,15-24,26-28,30-40,49H,1,14,25,29H2,2-4H3;1-2H3;1H/b61-38-,64-42+;;.
What are the key properties of N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide?
N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide has a molecular weight of 980.09 g/mol, XLogP of 18.48, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-4-phenylpenta-1,4-dienyl]-1-[3-(21-pentacyclo[12.9.0.02,7.08,13.015,20]tricosa-1(14),2,4,6,8,10,12,15,17,19,22-undecaenyl)phenyl]ethanimine;ethane;hydroiodide is sourced from PubChem (CID 145340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).