(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene

C71H64N2 — CID 145341014

IUPAC(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene
SMILESCC.CC.Cc1ccccc1.N/C(=C\C(=C/CC1=CCCC=C1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)ccc32)cc1)c1ccccc1
InChIInChI=1S/C60H44N2.C7H8.2C2H6/c61-57(42-17-5-2-6-18-42)39-45(28-27-40-15-3-1-4-16-40)41-29-33-46(34-30-41)62-58-26-14-10-22-50(58)52-38-44(32-36-59(52)62)43-31-35-56-51(37-43)49-21-9-13-25-55(49)60(56)53-23-11-7-19-47(53)48-20-8-12-24-54(48)60;1-7-5-3-2-4-6-7;2*1-2/h2-3,5-26,28-39H,1,4,27,61H2;2-6H,1H3;2*1-2H3/b45-28+,57-39-;;;
InChIKeyZGEOUZCABLTMEK-GIBZXYRXSA-N
MW945.31 g/mol
LogP18.89
Rot. Bonds7

About (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene

(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene (PubChem CID 145341014) has the molecular formula C71H64N2 and a molecular weight of 945.31 g/mol. Its IUPAC name is (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene.

Molecular Properties

Compound Name(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene
PubChem CID145341014
Molecular FormulaC71H64N2
Molecular Weight945.31 g/mol
Exact Mass944.51
IUPAC Name(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene
SMILESCC.CC.Cc1ccccc1.N/C(=C\C(=C/CC1=CCCC=C1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)ccc32)cc1)c1ccccc1
InChIInChI=1S/C60H44N2.C7H8.2C2H6/c61-57(42-17-5-2-6-18-42)39-45(28-27-40-15-3-1-4-16-40)41-29-33-46(34-30-41)62-58-26-14-10-22-50(58)52-38-44(32-36-59(52)62)43-31-35-56-51(37-43)49-21-9-13-25-55(49)60(56)53-23-11-7-19-47(53)48-20-8-12-24-54(48)60;1-7-5-3-2-4-6-7;2*1-2/h2-3,5-26,28-39H,1,4,27,61H2;2-6H,1H3;2*1-2H3/b45-28+,57-39-;;;
InChIKeyZGEOUZCABLTMEK-GIBZXYRXSA-N
XLogP18.89
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.31
LogP ≤ 518.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-3-[10-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-1-phenylpenta-1,3-dien-1-amine
CID 145452629
3-(6-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-3-yl)-9-(4-methylphenyl)carbazole
CID 121400315
9-phenyl-3-(3'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-3-yl)carbazole
CID 138623650
10-phenyl-3'-[9-(4-phenylphenyl)carbazol-3-yl]spiro[acridine-9,9'-fluorene]
CID 163947918
2-cyclohexa-1,5-dien-1-yl-4-(9-phenylcarbazol-3-yl)aniline
CID 90069586
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
N-cyclohexa-1,5-dien-1-yl-9,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 170320114
3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 118449222
9-[4-[4-[4-[4-[3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 134354328
5'-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 130288956

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene?
The IUPAC name of (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene (CID 145341014) is (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene.
What is the SMILES notation for (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene?
The canonical SMILES for (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene is CC.CC.Cc1ccccc1.N/C(=C\C(=C/CC1=CCCC=C1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)ccc32)cc1)c1ccccc1.
What is the InChIKey of (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene?
The InChIKey is ZGEOUZCABLTMEK-GIBZXYRXSA-N. The full InChI is InChI=1S/C60H44N2.C7H8.2C2H6/c61-57(42-17-5-2-6-18-42)39-45(28-27-40-15-3-1-4-16-40)41-29-33-46(34-30-41)62-58-26-14-10-22-50(58)52-38-44(32-36-59(52)62)43-31-35-56-51(37-43)49-21-9-13-25-55(49)60(56)53-23-11-7-19-47(53)48-20-8-12-24-54(48)60;1-7-5-3-2-4-6-7;2*1-2/h2-3,5-26,28-39H,1,4,27,61H2;2-6H,1H3;2*1-2H3/b45-28+,57-39-;;;.
What are the key properties of (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene?
(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene has a molecular weight of 945.31 g/mol, XLogP of 18.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene is sourced from PubChem (CID 145341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).