7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine

C61H49NOS — CID 87689631

IUPAC7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine
SMILESC1=CCCC(C2(c3ccccc3)c3cc(N(C4=CC=C(C5=c6sc7ccccc7c6=CCC5)CC4)c4ccc(C5=CCCC=C5)cc4)ccc3-c3c2ccc2c3OC3C=CC=CC23)=C1
InChIInChI=1S/C61H49NOS/c1-4-15-40(16-5-1)41-27-31-45(32-28-41)62(46-33-29-42(30-34-46)48-23-14-24-52-50-22-11-13-26-57(50)64-60(48)52)47-35-36-53-55(39-47)61(43-17-6-2-7-18-43,44-19-8-3-9-20-44)54-38-37-51-49-21-10-12-25-56(49)63-59(51)58(53)54/h2-4,6-8,10-13,15-19,21-22,24-29,31-33,35-39,49,56H,1,5,9,14,20,23,30,34H2
InChIKeyKMYVXDWPMUTMQO-UHFFFAOYSA-N
MW844.14 g/mol
LogP14.36
Rot. Bonds7

About 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine

7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine (PubChem CID 87689631) has the molecular formula C61H49NOS and a molecular weight of 844.14 g/mol. Its IUPAC name is 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine.

Molecular Properties

Compound Name7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine
PubChem CID87689631
Molecular FormulaC61H49NOS
Molecular Weight844.14 g/mol
Exact Mass843.35
IUPAC Name7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine
SMILESC1=CCCC(C2(c3ccccc3)c3cc(N(C4=CC=C(C5=c6sc7ccccc7c6=CCC5)CC4)c4ccc(C5=CCCC=C5)cc4)ccc3-c3c2ccc2c3OC3C=CC=CC23)=C1
InChIInChI=1S/C61H49NOS/c1-4-15-40(16-5-1)41-27-31-45(32-28-41)62(46-33-29-42(30-34-46)48-23-14-24-52-50-22-11-13-26-57(50)64-60(48)52)47-35-36-53-55(39-47)61(43-17-6-2-7-18-43,44-19-8-3-9-20-44)54-38-37-51-49-21-10-12-25-56(49)63-59(51)58(53)54/h2-4,6-8,10-13,15-19,21-22,24-29,31-33,35-39,49,56H,1,5,9,14,20,23,30,34H2
InChIKeyKMYVXDWPMUTMQO-UHFFFAOYSA-N
XLogP14.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.14
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine with MolForge

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Related Compounds

N,4-bis(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-5a,9a-dihydrodibenzofuran-3-amine
CID 135277465
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
CID 142424805
8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 89104627
N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine
CID 163746763
N-(9-cyclohexa-1,3-dien-1-yl-9-phenylfluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-1-ylfluoren-2-amine
CID 144583099
4-N'-cyclohexa-1,5-dien-1-yl-2-N-phenyl-4-N'-(6-phenylcyclohexa-2,4-dien-1-yl)-2-N-(4-phenylphenyl)spiro[7,8-dihydrofluorene-9,9'-fluorene]-2,4'-diamine
CID 135218208
N-[4-(1-benzofuran-5-yl)phenyl]-9-cyclohexa-1,3-dien-1-yl-N-(9,9-diphenylfluoren-2-yl)-9-phenylfluoren-1-amine
CID 177099038
N-(9-cyclohexa-1,3-dien-1-yl-9-phenylfluoren-4-yl)-9,9-dimethyl-N-[4-(1-phenylnaphthalen-2-yl)cyclohexen-1-yl]fluoren-2-amine
CID 156558178
2-cyclohexa-1,5-dien-1-yl-N-[4-[4'-[4-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]phenyl]spiro[1,2-dihydrofluorene-9,9'-fluorene]-2-yl]phenyl]-N-phenylaniline
CID 145290993
9,9-dimethyl-6-[6-(10-phenyl-2,3-dihydroanthracen-9-yl)naphthalen-2-yl]-23-oxahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20-decaene
CID 163484996
N-(4-dibenzothiophen-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]fluoren-2-amine
CID 166820063

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine?
The IUPAC name of 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine (CID 87689631) is 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine.
What is the SMILES notation for 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine?
The canonical SMILES for 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine is C1=CCCC(C2(c3ccccc3)c3cc(N(C4=CC=C(C5=c6sc7ccccc7c6=CCC5)CC4)c4ccc(C5=CCCC=C5)cc4)ccc3-c3c2ccc2c3OC3C=CC=CC23)=C1.
What is the InChIKey of 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine?
The InChIKey is KMYVXDWPMUTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49NOS/c1-4-15-40(16-5-1)41-27-31-45(32-28-41)62(46-33-29-42(30-34-46)48-23-14-24-52-50-22-11-13-26-57(50)64-60(48)52)47-35-36-53-55(39-47)61(43-17-6-2-7-18-43,44-19-8-3-9-20-44)54-38-37-51-49-21-10-12-25-56(49)63-59(51)58(53)54/h2-4,6-8,10-13,15-19,21-22,24-29,31-33,35-39,49,56H,1,5,9,14,20,23,30,34H2.
What are the key properties of 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine?
7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine has a molecular weight of 844.14 g/mol, XLogP of 14.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(2,3-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]-7-phenyl-4a,12a-dihydrofluoreno[5,6-b][1]benzofuran-9-amine is sourced from PubChem (CID 87689631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).