3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine

C49H34ClN — CID 154973325

IUPAC3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine
SMILESC=C/C=C\C1=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)C2(c3cc(Cl)ccc31)c1ccccc1-c1ccccc12
InChIInChI=1S/C49H34ClN/c1-2-3-18-44-43-32-27-38(50)33-47(43)49(45-21-12-10-19-41(45)42-20-11-13-22-46(42)49)48(44)51(39-28-23-36(24-29-39)34-14-6-4-7-15-34)40-30-25-37(26-31-40)35-16-8-5-9-17-35/h2-33H,1H2/b18-3-
InChIKeyWJHCHNVMFUEHQT-ZUWFHJRGSA-N
MW672.27 g/mol
LogP13.29
Rot. Bonds7

About 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine

3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine (PubChem CID 154973325) has the molecular formula C49H34ClN and a molecular weight of 672.27 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine.

Molecular Properties

Compound Name3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine
PubChem CID154973325
Molecular FormulaC49H34ClN
Molecular Weight672.27 g/mol
Exact Mass671.24
IUPAC Name3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine
SMILESC=C/C=C\C1=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)C2(c3cc(Cl)ccc31)c1ccccc1-c1ccccc12
InChIInChI=1S/C49H34ClN/c1-2-3-18-44-43-32-27-38(50)33-47(43)49(45-21-12-10-19-41(45)42-20-11-13-22-46(42)49)48(44)51(39-28-23-36(24-29-39)34-14-6-4-7-15-34)40-30-25-37(26-31-40)35-16-8-5-9-17-35/h2-33H,1H2/b18-3-
InChIKeyWJHCHNVMFUEHQT-ZUWFHJRGSA-N
XLogP13.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.27
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3'-[(1Z)-buta-1,3-dienyl]-11,12-bis(ethenyl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopenta[b]triphenylene-10,1'-indene]-2'-amine
CID 126712726
N-(4-chlorophenyl)-3'-ethenyl-N-(4-phenylphenyl)-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
CID 144681311
3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine
CID 135254896
2-chloro-11-N',11-N',17-N',17-N'-tetraphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130263577
3'-chloro-N-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 146539095
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(3-chlorophenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90154262
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
N-[4-[4-(cyclodecapentaenyl)phenyl]-3-phenylphenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134194372
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
7-chloro-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 154588610

Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine?
The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine (CID 154973325) is 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine.
What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine?
The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine is C=C/C=C\C1=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)C2(c3cc(Cl)ccc31)c1ccccc1-c1ccccc12.
What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine?
The InChIKey is WJHCHNVMFUEHQT-ZUWFHJRGSA-N. The full InChI is InChI=1S/C49H34ClN/c1-2-3-18-44-43-32-27-38(50)33-47(43)49(45-21-12-10-19-41(45)42-20-11-13-22-46(42)49)48(44)51(39-28-23-36(24-29-39)34-14-6-4-7-15-34)40-30-25-37(26-31-40)35-16-8-5-9-17-35/h2-33H,1H2/b18-3-.
What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine?
3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine has a molecular weight of 672.27 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine is sourced from PubChem (CID 154973325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).