3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine

C66H40N2S — CID 129075751

About 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine

3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine (PubChem CID 129075751) has the molecular formula C66H40N2S and a molecular weight of 893.13 g/mol. Its IUPAC name is 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine
• PubChem CID: 129075751
• Molecular Formula: C66H40N2S
• Molecular Weight: 893.13 g/mol
• Exact Mass: 892.29
• IUPAC Name: 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine
• SMILES: c1ccc2ccc(-c3ccc4c(c3)c3cc(-c5ccc6ccccc6c5)ccc3c3nc(-c5cccc(-c6ccc(-c7ccc(C8=C9Sc%10ccccc%10C9CC=C8)cc7)cc6)c5)cnc43)cc2c#1
• InChI: InChI=1S/C66H40N2S/c1-3-11-47-35-50(29-25-41(47)9-1)52-31-33-57-60(38-52)61-39-53(51-30-26-42-10-2-4-12-48(42)36-51)32-34-58(61)65-64(57)67-40-62(68-65)54-14-7-13-49(37-54)45-21-19-43(20-22-45)44-23-27-46(28-24-44)55-16-8-17-59-56-15-5-6-18-63(56)69-66(55)59/h1-2,4-10,12-16,18-40,59H,17H2
• InChIKey: FDAKBVVQAALDAM-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.13
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine (CID 129075751) is 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine is c1ccc2ccc(-c3ccc4c(c3)c3cc(-c5ccc6ccccc6c5)ccc3c3nc(-c5cccc(-c6ccc(-c7ccc(C8=C9Sc%10ccccc%10C9CC=C8)cc7)cc6)c5)cnc43)cc2c#1.

What is the InChIKey of 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine?

The InChIKey is FDAKBVVQAALDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S/c1-3-11-47-35-50(29-25-41(47)9-1)52-31-33-57-60(38-52)61-39-53(51-30-26-42-10-2-4-12-48(42)36-51)32-34-58(61)65-64(57)67-40-62(68-65)54-14-7-13-49(37-54)45-21-19-43(20-22-45)44-23-27-46(28-24-44)55-16-8-17-59-56-15-5-6-18-63(56)69-66(55)59/h1-2,4-10,12-16,18-40,59H,17H2.

What are the key properties of 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine?

3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine has a molecular weight of 893.13 g/mol, XLogP of 17.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-(1,9b-dihydrodibenzothiophen-4-yl)phenyl]phenyl]phenyl]-10-(7,8-didehydronaphthalen-2-yl)-7-naphthalen-2-ylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).