N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine

C63H45NS — CID 142481355

IUPACN-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine
SMILESC=Cc1sc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)ccc2c1/C=C\C
InChIInChI=1S/C63H45NS/c1-3-20-52-53-40-38-49(42-61(53)65-60(52)4-2)64(47-35-33-44(34-36-47)43-21-8-5-9-22-43)48-37-39-51-50-27-14-15-28-54(50)63(59(51)41-48)57-31-18-16-29-55(57)62(45-23-10-6-11-24-45,46-25-12-7-13-26-46)56-30-17-19-32-58(56)63/h3-42H,2H2,1H3/b20-3-
InChIKeyVFYPRQZABWZUHY-DYUKFFQPSA-N
MW848.13 g/mol
LogP16.77
Rot. Bonds8

About N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine

N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine (PubChem CID 142481355) has the molecular formula C63H45NS and a molecular weight of 848.13 g/mol. Its IUPAC name is N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine.

Molecular Properties

Compound NameN-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine
PubChem CID142481355
Molecular FormulaC63H45NS
Molecular Weight848.13 g/mol
Exact Mass847.33
IUPAC NameN-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine
SMILESC=Cc1sc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)ccc2c1/C=C\C
InChIInChI=1S/C63H45NS/c1-3-20-52-53-40-38-49(42-61(53)65-60(52)4-2)64(47-35-33-44(34-36-47)43-21-8-5-9-22-43)48-37-39-51-50-27-14-15-28-54(50)63(59(51)41-48)57-31-18-16-29-55(57)62(45-23-10-6-11-24-45,46-25-12-7-13-26-46)56-30-17-19-32-58(56)63/h3-42H,2H2,1H3/b20-3-
InChIKeyVFYPRQZABWZUHY-DYUKFFQPSA-N
XLogP16.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.13
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine with MolForge

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Related Compounds

N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 144660507
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2-amine
CID 167176324
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 122470062
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
9-[4-(4-ethenylphenyl)sulfanylphenyl]-N-[4-[4-(N-[9-[4-(4-ethenylphenyl)sulfanylphenyl]-9-phenylfluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 146516601
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 167176947
N-(4-naphthalen-2-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 146540100
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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine?
The IUPAC name of N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine (CID 142481355) is N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine.
What is the SMILES notation for N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine?
The canonical SMILES for N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine is C=Cc1sc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)ccc2c1/C=C\C.
What is the InChIKey of N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine?
The InChIKey is VFYPRQZABWZUHY-DYUKFFQPSA-N. The full InChI is InChI=1S/C63H45NS/c1-3-20-52-53-40-38-49(42-61(53)65-60(52)4-2)64(47-35-33-44(34-36-47)43-21-8-5-9-22-43)48-37-39-51-50-27-14-15-28-54(50)63(59(51)41-48)57-31-18-16-29-55(57)62(45-23-10-6-11-24-45,46-25-12-7-13-26-46)56-30-17-19-32-58(56)63/h3-42H,2H2,1H3/b20-3-.
What are the key properties of N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine?
N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine has a molecular weight of 848.13 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-ethenyl-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-amine is sourced from PubChem (CID 142481355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).