4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile

C119H123N5O13 — CID 102448968

About 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile

4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile (PubChem CID 102448968) has the molecular formula C119H123N5O13 and a molecular weight of 1831.31 g/mol. Its IUPAC name is 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile
• PubChem CID: 102448968
• Molecular Formula: C119H123N5O13
• Molecular Weight: 1831.31 g/mol
• Exact Mass: 1829.91
• IUPAC Name: 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(OCCCCCCCCOc3cc4c(c(O)c3OCCCCCCCCOc3ccc(-c5ccc(C#N)cc5)cc3)C(=O)c3cc(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c3C4=O)cc2)cc1
• InChI: InChI=1S/C119H123N5O13/c120-83-88-31-41-93(42-32-88)98-51-61-103(62-52-98)128-71-21-11-1-6-16-26-76-133-110-81-108-112(116(127)117(110)135-78-28-18-8-3-13-23-73-130-105-65-55-100(56-66-105)95-45-35-90(85-122)36-46-95)114(125)109-82-111(134-77-27-17-7-2-12-22-72-129-104-63-53-99(54-64-104)94-43-33-89(84-121)34-44-94)118(136-79-29-19-9-4-14-24-74-131-106-67-57-101(58-68-106)96-47-37-91(86-123)38-48-96)119(113(109)115(108)126)137-80-30-20-10-5-15-25-75-132-107-69-59-102(60-70-107)97-49-39-92(87-124)40-50-97/h31-70,81-82,127H,1-30,71-80H2
• InChIKey: SMUSXHFYWSDKFZ-UHFFFAOYSA-N
• XLogP: 28.85
• TPSA: 265.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 60
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.31
LogP ≤ 5	28.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile?

The IUPAC name of 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile (CID 102448968) is 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCOc3cc4c(c(O)c3OCCCCCCCCOc3ccc(-c5ccc(C#N)cc5)cc3)C(=O)c3cc(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c(OCCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)c3C4=O)cc2)cc1.

What is the InChIKey of 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile?

The InChIKey is SMUSXHFYWSDKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H123N5O13/c120-83-88-31-41-93(42-32-88)98-51-61-103(62-52-98)128-71-21-11-1-6-16-26-76-133-110-81-108-112(116(127)117(110)135-78-28-18-8-3-13-23-73-130-105-65-55-100(56-66-105)95-45-35-90(85-122)36-46-95)114(125)109-82-111(134-77-27-17-7-2-12-22-72-129-104-63-53-99(54-64-104)94-43-33-89(84-121)34-44-94)118(136-79-29-19-9-4-14-24-74-131-106-67-57-101(58-68-106)96-47-37-91(86-123)38-48-96)119(113(109)115(108)126)137-80-30-20-10-5-15-25-75-132-107-69-59-102(60-70-107)97-49-39-92(87-124)40-50-97/h31-70,81-82,127H,1-30,71-80H2.

What are the key properties of 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile?

4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile has a molecular weight of 1831.31 g/mol, XLogP of 28.85, 60 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile is sourced from PubChem (CID 102448968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).