9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane

C57H46N2S — CID 144579259

IUPAC9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
SMILESC=C1/C=C\C=C/N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccc7sc8c(c7c6)C=CCC8)c(C)c5)c4c3)cc21.CC
InChIInChI=1S/C55H40N2S.C2H6/c1-36-12-10-11-31-56(43-24-19-39(20-25-43)38-13-4-3-5-14-38)51-29-22-40(33-49(36)51)41-21-27-47-46-15-6-8-17-52(46)57(53(47)35-41)44-26-28-45(37(2)32-44)42-23-30-55-50(34-42)48-16-7-9-18-54(48)58-55;1-2/h3-8,10-17,19-35H,1,9,18H2,2H3;1-2H3/b12-10-,31-11-;
InChIKeyCUGZFSCKXPFGDP-WCBKAVEMSA-N
MW791.08 g/mol
LogP16.53
Rot. Bonds5

About 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane

9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane (PubChem CID 144579259) has the molecular formula C57H46N2S and a molecular weight of 791.08 g/mol. Its IUPAC name is 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane.

Molecular Properties

Compound Name9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
PubChem CID144579259
Molecular FormulaC57H46N2S
Molecular Weight791.08 g/mol
Exact Mass790.34
IUPAC Name9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
SMILESC=C1/C=C\C=C/N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccc7sc8c(c7c6)C=CCC8)c(C)c5)c4c3)cc21.CC
InChIInChI=1S/C55H40N2S.C2H6/c1-36-12-10-11-31-56(43-24-19-39(20-25-43)38-13-4-3-5-14-38)51-29-22-40(33-49(36)51)41-21-27-47-46-15-6-8-17-52(46)57(53(47)35-41)44-26-28-45(37(2)32-44)42-23-30-55-50(34-42)48-16-7-9-18-54(48)58-55;1-2/h3-8,10-17,19-35H,1,9,18H2,2H3;1-2H3/b12-10-,31-11-;
InChIKeyCUGZFSCKXPFGDP-WCBKAVEMSA-N
XLogP16.53
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 176936679
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
CID 144624129
9-[3-methyl-4-[2-methyl-4-[(3Z,5Z)-7-methylidene-9-pyridin-4-yl-2H-1-benzazonin-1-yl]phenyl]phenyl]-3-pyridin-4-ylcarbazole
CID 122518938
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
CID 145299461
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170005481
9-(3-methyl-4-phenylphenyl)carbazole
CID 138667631

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane?
The IUPAC name of 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane (CID 144579259) is 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane.
What is the SMILES notation for 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane?
The canonical SMILES for 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane is C=C1/C=C\C=C/N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccc7sc8c(c7c6)C=CCC8)c(C)c5)c4c3)cc21.CC.
What is the InChIKey of 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane?
The InChIKey is CUGZFSCKXPFGDP-WCBKAVEMSA-N. The full InChI is InChI=1S/C55H40N2S.C2H6/c1-36-12-10-11-31-56(43-24-19-39(20-25-43)38-13-4-3-5-14-38)51-29-22-40(33-49(36)51)41-21-27-47-46-15-6-8-17-52(46)57(53(47)35-41)44-26-28-45(37(2)32-44)42-23-30-55-50(34-42)48-16-7-9-18-54(48)58-55;1-2/h3-8,10-17,19-35H,1,9,18H2,2H3;1-2H3/b12-10-,31-11-;.
What are the key properties of 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane?
9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane has a molecular weight of 791.08 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane is sourced from PubChem (CID 144579259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).