N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine

C54H39NS — CID 144660507

IUPACN-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
SMILESC=Cc1sc2c(-c3cccc(N(c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)c4cccc5ccccc45)c3)cccc2c1/C=C\C
InChIInChI=1S/C54H39NS/c1-3-17-47-48-28-16-27-44(53(48)56-52(47)4-2)38-20-14-23-42(36-38)55(51-31-15-19-37-18-8-9-24-43(37)51)41-34-32-40(33-35-41)54(39-21-6-5-7-22-39)49-29-12-10-25-45(49)46-26-11-13-30-50(46)54/h3-36H,2H2,1H3/b17-3-
InChIKeyATWMBVPNOLFRRK-YPEHOIGNSA-N
MW733.98 g/mol
LogP15.23
Rot. Bonds8

About N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine

N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine (PubChem CID 144660507) has the molecular formula C54H39NS and a molecular weight of 733.98 g/mol. Its IUPAC name is N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
PubChem CID144660507
Molecular FormulaC54H39NS
Molecular Weight733.98 g/mol
Exact Mass733.28
IUPAC NameN-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
SMILESC=Cc1sc2c(-c3cccc(N(c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)c4cccc5ccccc45)c3)cccc2c1/C=C\C
InChIInChI=1S/C54H39NS/c1-3-17-47-48-28-16-27-44(53(48)56-52(47)4-2)38-20-14-23-42(36-38)55(51-31-15-19-37-18-8-9-24-43(37)51)41-34-32-40(33-35-41)54(39-21-6-5-7-22-39)49-29-12-10-25-45(49)46-26-11-13-30-50(46)54/h3-36H,2H2,1H3/b17-3-
InChIKeyATWMBVPNOLFRRK-YPEHOIGNSA-N
XLogP15.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 118405991
3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
CID 167295274
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
9-(4-ethenylphenyl)-N-[4-[4-[4-[[9-(4-ethenylphenyl)-9-phenylfluoren-2-yl]-naphthalen-1-ylamino]phenyl]phenyl]phenyl]-N-naphthalen-1-yl-9-phenylfluoren-2-amine
CID 170070824
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
(6Z,8E)-N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-5-methylidene-N-(3-methylphenyl)-11,11-diphenyl-10H-benzo[9]annulen-8-amine
CID 144660684
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(2-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 168767715
N-naphthalen-1-yl-9,9-diphenyl-N-[3-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 168790205
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N,N-bis(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline;N-(4-naphthalen-1-ylphenyl)-N-[3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]naphthalen-1-amine
CID 157395516
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
N-naphthalen-1-yl-9,9-diphenyl-N-[9-phenyl-9-(3-phenylphenyl)fluoren-2-yl]fluoren-2-amine
CID 168853270

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine?
The IUPAC name of 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) is N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine is C=Cc1sc2c(-c3cccc(N(c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)c4cccc5ccccc45)c3)cccc2c1/C=C\C.
What is the InChIKey of N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine?
The InChIKey is ATWMBVPNOLFRRK-YPEHOIGNSA-N. The full InChI is InChI=1S/C54H39NS/c1-3-17-47-48-28-16-27-44(53(48)56-52(47)4-2)38-20-14-23-42(36-38)55(51-31-15-19-37-18-8-9-24-43(37)51)41-34-32-40(33-35-41)54(39-21-6-5-7-22-39)49-29-12-10-25-45(49)46-26-11-13-30-50(46)54/h3-36H,2H2,1H3/b17-3-.
What are the key properties of N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine?
N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine has a molecular weight of 733.98 g/mol, XLogP of 15.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 144660507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).