7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine

C84H53NS2 — CID 146175673

About 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine

7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine (PubChem CID 146175673) has the molecular formula C84H53NS2 and a molecular weight of 1140.49 g/mol. Its IUPAC name is 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine.

Molecular Properties

• Compound Name: 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine
• PubChem CID: 146175673
• Molecular Formula: C84H53NS2
• Molecular Weight: 1140.49 g/mol
• Exact Mass: 1139.36
• IUPAC Name: 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine
• SMILES: C=C/C=C\c1c(C)c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c(c5)c5ccccc5c5cnc(-c7cccc(-c8cccc9c8sc8c(-c%10ccccc%10)cccc89)c7)cc65)cc34)cc2c2ccccc12
• InChI: InChI=1S/C84H53NS2/c1-3-4-25-61-51(2)62-42-41-58(46-75(62)67-27-12-11-26-66(61)67)65-32-18-35-73-78-48-60(47-74(84(78)87-83(65)73)55-38-36-53(37-39-55)52-19-7-5-8-20-52)56-40-43-70-76(45-56)68-28-13-14-29-69(68)79-50-85-80(49-77(70)79)59-24-15-23-57(44-59)64-31-17-34-72-71-33-16-30-63(81(71)86-82(64)72)54-21-9-6-10-22-54/h3-50H,1H2,2H3/b25-4-
• InChIKey: ZJFSGFAMIKDUGF-UJOWUYHQSA-N
• XLogP: 24.76
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.49
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine?

The IUPAC name of 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine (CID 146175673) is 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine.

What is the SMILES notation for 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine?

The canonical SMILES for 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine is C=C/C=C\c1c(C)c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c(c5)c5ccccc5c5cnc(-c7cccc(-c8cccc9c8sc8c(-c%10ccccc%10)cccc89)c7)cc65)cc34)cc2c2ccccc12.

What is the InChIKey of 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine?

The InChIKey is ZJFSGFAMIKDUGF-UJOWUYHQSA-N. The full InChI is InChI=1S/C84H53NS2/c1-3-4-25-61-51(2)62-42-41-58(46-75(62)67-27-12-11-26-66(61)67)65-32-18-35-73-78-48-60(47-74(84(78)87-83(65)73)55-38-36-53(37-39-55)52-19-7-5-8-20-52)56-40-43-70-76(45-56)68-28-13-14-29-69(68)79-50-85-80(49-77(70)79)59-24-15-23-57(44-59)64-31-17-34-72-71-33-16-30-63(81(71)86-82(64)72)54-21-9-6-10-22-54/h3-50H,1H2,2H3/b25-4-.

What are the key properties of 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine?

7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine has a molecular weight of 1140.49 g/mol, XLogP of 24.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]-3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-c]pyridine is sourced from PubChem (CID 146175673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).