ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile

C47H42N2 — CID 144924647

IUPACethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
SMILESCC.CC.[H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H30N2.2C2H6/c1-30(25-31(28-44)29-45)32-17-19-34(20-18-32)36-22-24-42-40(27-36)39-26-35(33-11-5-2-6-12-33)21-23-41(39)43(42,37-13-7-3-8-14-37)38-15-9-4-10-16-38;2*1-2/h2-28,44H,1H2;2*1-2H3/b31-25+,44-28+;;
InChIKeyJHBLXNVZYXXFOU-WZIFETNCSA-N
MW634.87 g/mol
LogP12.55
Rot. Bonds7

About ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile

ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile (PubChem CID 144924647) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Nameethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
PubChem CID144924647
Molecular FormulaC47H42N2
Molecular Weight634.87 g/mol
Exact Mass634.33
IUPAC Nameethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
SMILESCC.CC.[H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H30N2.2C2H6/c1-30(25-31(28-44)29-45)32-17-19-34(20-18-32)36-22-24-42-40(27-36)39-26-35(33-11-5-2-6-12-33)21-23-41(39)43(42,37-13-7-3-8-14-37)38-15-9-4-10-16-38;2*1-2/h2-28,44H,1H2;2*1-2H3/b31-25+,44-28+;;
InChIKeyJHBLXNVZYXXFOU-WZIFETNCSA-N
XLogP12.55
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924907
5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
CID 144925213
(2E)-4-[4-[6-[4-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]phenyl]naphthalen-2-yl]phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924715
3,9,9-triphenylfluorene
CID 140844354
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
CID 146539200
2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121450656
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
(Z)-4-[4-[7'-[4-[(3Z)-5-cyanopenta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-5-imino-2-methylidenepent-3-enenitrile
CID 144924661
2-(9,9-diphenylfluoren-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 122416353
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
(3Z)-5-(7,9,9-triphenylfluoren-2-yl)hexa-3,5-dienenitrile
CID 144924807
2-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[4-[4-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158766572

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile?
The IUPAC name of ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile (CID 144924647) is ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile.
What is the SMILES notation for ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile?
The canonical SMILES for ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile is CC.CC.[H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile?
The InChIKey is JHBLXNVZYXXFOU-WZIFETNCSA-N. The full InChI is InChI=1S/C43H30N2.2C2H6/c1-30(25-31(28-44)29-45)32-17-19-34(20-18-32)36-22-24-42-40(27-36)39-26-35(33-11-5-2-6-12-33)21-23-41(39)43(42,37-13-7-3-8-14-37)38-15-9-4-10-16-38;2*1-2/h2-28,44H,1H2;2*1-2H3/b31-25+,44-28+;;.
What are the key properties of ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile?
ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile has a molecular weight of 634.87 g/mol, XLogP of 12.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile is sourced from PubChem (CID 144924647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).