1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine

C64H45N — CID 89063897

IUPAC1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine
SMILESC/C(=N\c1c(C)c2ccccc2c2ccccc12)c1ccccc1-c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)ccc1C
InChIInChI=1S/C64H45N/c1-40-31-32-46(38-60(40)53-25-11-9-22-50(53)42(3)65-64-41(2)49-21-8-10-24-52(49)54-26-12-15-29-59(54)64)47-35-36-58-61(39-47)62(48-34-33-43-17-4-5-19-45(43)37-48)56-27-13-14-28-57(56)63(58)55-30-16-20-44-18-6-7-23-51(44)55/h4-39H,1-3H3/b65-42+
InChIKeyBOEDJYBIGGECMF-NCDVPGOZSA-N
MW828.07 g/mol
LogP18.03
Rot. Bonds6

About 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine

1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine (PubChem CID 89063897) has the molecular formula C64H45N and a molecular weight of 828.07 g/mol. Its IUPAC name is 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine.

Molecular Properties

Compound Name1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine
PubChem CID89063897
Molecular FormulaC64H45N
Molecular Weight828.07 g/mol
Exact Mass827.36
IUPAC Name1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine
SMILESC/C(=N\c1c(C)c2ccccc2c2ccccc12)c1ccccc1-c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)ccc1C
InChIInChI=1S/C64H45N/c1-40-31-32-46(38-60(40)53-25-11-9-22-50(53)42(3)65-64-41(2)49-21-8-10-24-52(49)54-26-12-15-29-59(54)64)47-35-36-58-61(39-47)62(48-34-33-43-17-4-5-19-45(43)37-48)56-27-13-14-28-57(56)63(58)55-30-16-20-44-18-6-7-23-51(44)55/h4-39H,1-3H3/b65-42+
InChIKeyBOEDJYBIGGECMF-NCDVPGOZSA-N
XLogP18.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.07
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine?
The IUPAC name of 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine (CID 89063897) is 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine.
What is the SMILES notation for 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine?
The canonical SMILES for 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine is C/C(=N\c1c(C)c2ccccc2c2ccccc12)c1ccccc1-c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)ccc1C.
What is the InChIKey of 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine?
The InChIKey is BOEDJYBIGGECMF-NCDVPGOZSA-N. The full InChI is InChI=1S/C64H45N/c1-40-31-32-46(38-60(40)53-25-11-9-22-50(53)42(3)65-64-41(2)49-21-8-10-24-52(49)54-26-12-15-29-59(54)64)47-35-36-58-61(39-47)62(48-34-33-43-17-4-5-19-45(43)37-48)56-27-13-14-28-57(56)63(58)55-30-16-20-44-18-6-7-23-51(44)55/h4-39H,1-3H3/b65-42+.
What are the key properties of 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine?
1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine has a molecular weight of 828.07 g/mol, XLogP of 18.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-5-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)phenyl]phenyl]-N-(10-methylphenanthren-9-yl)ethanimine is sourced from PubChem (CID 89063897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).