4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline

C60H56N2OS — CID 69090419

IUPAC4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESC1=CC(C2=CCC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4c(n5-c5ccccc5)CCC=C4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CC=C4)cc3)C=C2)CCC1
InChIInChI=1S/C60H56N2OS/c1-3-13-39(14-4-1)40-25-31-44(32-26-40)61(46-35-29-42(30-36-46)48-20-12-22-52-49-17-8-10-24-56(49)64-60(48)52)45-33-27-41(28-34-45)47-19-11-21-50-51-37-38-55-57(59(51)63-58(47)50)53-18-7-9-23-54(53)62(55)43-15-5-2-6-16-43/h2-3,5-8,12-13,15-20,25-27,29-31,33-36,39,41,44,52H,1,4,9-11,14,21-24,28,32,37-38H2
InChIKeyNCCVEYPDYFSKTQ-UHFFFAOYSA-N
MW853.19 g/mol
LogP15.34
Rot. Bonds7

About 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline

4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 69090419) has the molecular formula C60H56N2OS and a molecular weight of 853.19 g/mol. Its IUPAC name is 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound Name4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
PubChem CID69090419
Molecular FormulaC60H56N2OS
Molecular Weight853.19 g/mol
Exact Mass852.41
IUPAC Name4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESC1=CC(C2=CCC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4c(n5-c5ccccc5)CCC=C4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CC=C4)cc3)C=C2)CCC1
InChIInChI=1S/C60H56N2OS/c1-3-13-39(14-4-1)40-25-31-44(32-26-40)61(46-35-29-42(30-36-46)48-20-12-22-52-49-17-8-10-24-56(49)64-60(48)52)45-33-27-41(28-34-45)47-19-11-21-50-51-37-38-55-57(59(51)63-58(47)50)53-18-7-9-23-54(53)62(55)43-15-5-2-6-16-43/h2-3,5-8,12-13,15-20,25-27,29-31,33-36,39,41,44,52H,1,4,9-11,14,21-24,28,32,37-38H2
InChIKeyNCCVEYPDYFSKTQ-UHFFFAOYSA-N
XLogP15.34
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.19
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline (CID 69090419) is 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline is C1=CC(C2=CCC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4c(n5-c5ccccc5)CCC=C4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CC=C4)cc3)C=C2)CCC1.
What is the InChIKey of 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is NCCVEYPDYFSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N2OS/c1-3-13-39(14-4-1)40-25-31-44(32-26-40)61(46-35-29-42(30-36-46)48-20-12-22-52-49-17-8-10-24-56(49)64-60(48)52)45-33-27-41(28-34-45)47-19-11-21-50-51-37-38-55-57(59(51)63-58(47)50)53-18-7-9-23-54(53)62(55)43-15-5-2-6-16-43/h2-3,5-8,12-13,15-20,25-27,29-31,33-36,39,41,44,52H,1,4,9-11,14,21-24,28,32,37-38H2.
What are the key properties of 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?
4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 853.19 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 69090419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).