4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline

C60H56N2OS — CID 69090483

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

4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 69090483) has the molecular formula C60H56N2OS and a molecular weight of 853.19 g/mol. Its IUPAC name is 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

• Compound Name: 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
• PubChem CID: 69090483
• Molecular Formula: C60H56N2OS
• Molecular Weight: 853.19 g/mol
• Exact Mass: 852.41
• IUPAC Name: 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
• SMILES: C1=CCC(C2C=CC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4ccccc4n5-c4ccccc4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CCC4)cc3)CC2)C=C1
• InChI: 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/h1-9,13,15-19,23,25,27,29-31,33-36,39-41,44,52H,10-12,14,20-22,24,26,28,32,37-38H2
• InChIKey: MADQCUPMTOGKAW-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.19
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?

The IUPAC name of 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline (CID 69090483) is 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline.

What is the SMILES notation for 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?

The canonical SMILES for 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline is C1=CCC(C2C=CC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4ccccc4n5-c4ccccc4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CCC4)cc3)CC2)C=C1.

What is the InChIKey of 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?

The InChIKey is MADQCUPMTOGKAW-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/h1-9,13,15-19,23,25,27,29-31,33-36,39-41,44,52H,10-12,14,20-22,24,26,28,32,37-38H2.

What are the key properties of 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline?

4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[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 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,3,6,7,9b-hexahydrodibenzothiophen-4-yl)-N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-N-[4-(5-phenyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 69090483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).