N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine

C58H51NS2 — CID 167397820

About N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine

N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine (PubChem CID 167397820) has the molecular formula C58H51NS2 and a molecular weight of 831.22 g/mol. Its IUPAC name is N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
• PubChem CID: 167397820
• Molecular Formula: C58H51NS2
• Molecular Weight: 831.22 g/mol
• Exact Mass: 830.38
• IUPAC Name: N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
• SMILES: [2H]C1=C([2H])C([2H])C(C2=C3C=CC=C[C@@H]3C(C3=CCC(N(C4=CCC(C5=CC6C7=C(C=CCC7)SC6C=C5)C=C4)C4=c5sc6c(-c7ccccc7)cccc6c5=CCC4)C=C3)C=C2)C([2H])=C1[2H]
• InChI: InChI=1S/C58H51NS2/c1-3-13-39(14-4-1)45-34-35-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-36-56-53(37-42)50-19-9-10-24-55(50)60-56)54-23-12-22-52-51-21-11-20-47(57(51)61-58(52)54)40-15-5-2-6-16-40/h1-8,10-11,13,15-18,20-22,24-25,27-32,34-39,44,46,49,53,56H,9,12,14,19,23,26,33H2/t38?,39?,44?,46?,49-,53?,56?/m1/s1/i1D,3D,4D,13D,14D/t14?,38?,39?,44?,46?,49-,53?,56?
• InChIKey: PLZIIGIVMXEESV-BUZAXIEWSA-N
• XLogP: 13.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.22
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?

The IUPAC name of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine (CID 167397820) is N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine.

What is the SMILES notation for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?

The canonical SMILES for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine is [2H]C1=C([2H])C([2H])C(C2=C3C=CC=C[C@@H]3C(C3=CCC(N(C4=CCC(C5=CC6C7=C(C=CCC7)SC6C=C5)C=C4)C4=c5sc6c(-c7ccccc7)cccc6c5=CCC4)C=C3)C=C2)C([2H])=C1[2H].

What is the InChIKey of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?

The InChIKey is PLZIIGIVMXEESV-BUZAXIEWSA-N. The full InChI is InChI=1S/C58H51NS2/c1-3-13-39(14-4-1)45-34-35-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-36-56-53(37-42)50-19-9-10-24-55(50)60-56)54-23-12-22-52-51-21-11-20-47(57(51)61-58(52)54)40-15-5-2-6-16-40/h1-8,10-11,13,15-18,20-22,24-25,27-32,34-39,44,46,49,53,56H,9,12,14,19,23,26,33H2/t38?,39?,44?,46?,49-,53?,56?/m1/s1/i1D,3D,4D,13D,14D/t14?,38?,39?,44?,46?,49-,53?,56?.

What are the key properties of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?

N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine has a molecular weight of 831.22 g/mol, XLogP of 13.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine is sourced from PubChem (CID 167397820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).