10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine

C63H45N9O3 — CID 22229183

IUPAC10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine
SMILESCOc1ccccc1N=c1c2ccccc2n(-c2nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)n2)c2ccccc12
InChIInChI=1S/C63H45N9O3/c1-73-55-37-19-10-28-46(55)64-58-40-22-4-13-31-49(40)70(50-32-14-5-23-41(50)58)61-67-62(71-51-33-15-6-24-42(51)59(43-25-7-16-34-52(43)71)65-47-29-11-20-38-56(47)74-2)69-63(68-61)72-53-35-17-8-26-44(53)60(45-27-9-18-36-54(45)72)66-48-30-12-21-39-57(48)75-3/h4-39H,1-3H3
InChIKeyKFRJJRKTRVIFFG-UHFFFAOYSA-N
MW976.11 g/mol
LogP12.89
Rot. Bonds9

About 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine

10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine (PubChem CID 22229183) has the molecular formula C63H45N9O3 and a molecular weight of 976.11 g/mol. Its IUPAC name is 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine.

Molecular Properties

Compound Name10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine
PubChem CID22229183
Molecular FormulaC63H45N9O3
Molecular Weight976.11 g/mol
Exact Mass975.36
IUPAC Name10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine
SMILESCOc1ccccc1N=c1c2ccccc2n(-c2nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)n2)c2ccccc12
InChIInChI=1S/C63H45N9O3/c1-73-55-37-19-10-28-46(55)64-58-40-22-4-13-31-49(40)70(50-32-14-5-23-41(50)58)61-67-62(71-51-33-15-6-24-42(51)59(43-25-7-16-34-52(43)71)65-47-29-11-20-38-56(47)74-2)69-63(68-61)72-53-35-17-8-26-44(53)60(45-27-9-18-36-54(45)72)66-48-30-12-21-39-57(48)75-3/h4-39H,1-3H3
InChIKeyKFRJJRKTRVIFFG-UHFFFAOYSA-N
XLogP12.89
TPSA118.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.11
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine?
The IUPAC name of 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine (CID 22229183) is 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine.
What is the SMILES notation for 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine?
The canonical SMILES for 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine is COc1ccccc1N=c1c2ccccc2n(-c2nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)nc(-n3c4ccccc4c(=Nc4ccccc4OC)c4ccccc43)n2)c2ccccc12.
What is the InChIKey of 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine?
The InChIKey is KFRJJRKTRVIFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N9O3/c1-73-55-37-19-10-28-46(55)64-58-40-22-4-13-31-49(40)70(50-32-14-5-23-41(50)58)61-67-62(71-51-33-15-6-24-42(51)59(43-25-7-16-34-52(43)71)65-47-29-11-20-38-56(47)74-2)69-63(68-61)72-53-35-17-8-26-44(53)60(45-27-9-18-36-54(45)72)66-48-30-12-21-39-57(48)75-3/h4-39H,1-3H3.
What are the key properties of 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine?
10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine has a molecular weight of 976.11 g/mol, XLogP of 12.89, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,6-bis[9-(2-methoxyphenyl)iminoacridin-10-yl]-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)acridin-9-imine is sourced from PubChem (CID 22229183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).