N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane

C58H66N2S2 — CID 144788019

IUPACN-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane
SMILESC1=CC(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7c(c6c5)C=C(N(c5ccccc5)c5ccccc5)CC7)cc4c3c2)=CCC1.CC.CC.CC.CC.CC
InChIInChI=1S/C48H36N2S2.5C2H6/c1-5-13-35(14-6-1)49(36-15-7-2-8-16-36)39-23-27-47-43(31-39)41-29-33(21-25-45(41)51-47)34-22-26-46-42(30-34)44-32-40(24-28-48(44)52-46)50(37-17-9-3-10-18-37)38-19-11-4-12-20-38;5*1-2/h1-3,5-11,13-22,24-26,28-32H,4,12,23,27H2;5*1-2H3
InChIKeyICELDLQWOAIWME-UHFFFAOYSA-N
MW855.31 g/mol
LogP19.56
Rot. Bonds7

About N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane

N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane (PubChem CID 144788019) has the molecular formula C58H66N2S2 and a molecular weight of 855.31 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane
PubChem CID144788019
Molecular FormulaC58H66N2S2
Molecular Weight855.31 g/mol
Exact Mass854.47
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane
SMILESC1=CC(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7c(c6c5)C=C(N(c5ccccc5)c5ccccc5)CC7)cc4c3c2)=CCC1.CC.CC.CC.CC.CC
InChIInChI=1S/C48H36N2S2.5C2H6/c1-5-13-35(14-6-1)49(36-15-7-2-8-16-36)39-23-27-47-43(31-39)41-29-33(21-25-45(41)51-47)34-22-26-46-42(30-34)44-32-40(24-28-48(44)52-46)50(37-17-9-3-10-18-37)38-19-11-4-12-20-38;5*1-2/h1-3,5-11,13-22,24-26,28-32H,4,12,23,27H2;5*1-2H3
InChIKeyICELDLQWOAIWME-UHFFFAOYSA-N
XLogP19.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.31
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
CID 137469119
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline
CID 144788295
N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 163762759
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 131995472

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane (CID 144788019) is N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane is C1=CC(N(c2ccccc2)c2ccc3sc4ccc(-c5ccc6sc7c(c6c5)C=C(N(c5ccccc5)c5ccccc5)CC7)cc4c3c2)=CCC1.CC.CC.CC.CC.CC.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane?
The InChIKey is ICELDLQWOAIWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2S2.5C2H6/c1-5-13-35(14-6-1)49(36-15-7-2-8-16-36)39-23-27-47-43(31-39)41-29-33(21-25-45(41)51-47)34-22-26-46-42(30-34)44-32-40(24-28-48(44)52-46)50(37-17-9-3-10-18-37)38-19-11-4-12-20-38;5*1-2/h1-3,5-11,13-22,24-26,28-32H,4,12,23,27H2;5*1-2H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane?
N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane has a molecular weight of 855.31 g/mol, XLogP of 19.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane is sourced from PubChem (CID 144788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).