2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine

C60H42N2O2 — CID 59805137

IUPAC2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine
SMILESCOc1cc2cc3cc(-c4ccc5ccc(-c6ccc7cc8c(cc(OC)c9cc(-c%10cccc(C)n%10)ccc98)cc7c6)cc5c4)ccc3cc2c2ccc(-c3cccc(C)n3)cc12
InChIInChI=1S/C60H42N2O2/c1-35-7-5-9-57(61-35)44-19-21-51-53-29-42-17-15-40(25-47(42)27-49(53)33-59(63-3)55(51)31-44)38-13-11-37-12-14-39(24-46(37)23-38)41-16-18-43-30-54-50(28-48(43)26-41)34-60(64-4)56-32-45(20-22-52(54)56)58-10-6-8-36(2)62-58/h5-34H,1-4H3
InChIKeyVCKVFYJCOLVTIZ-UHFFFAOYSA-N
MW823.01 g/mol
LogP15.85
Rot. Bonds6

About 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine

2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine (PubChem CID 59805137) has the molecular formula C60H42N2O2 and a molecular weight of 823.01 g/mol. Its IUPAC name is 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine
PubChem CID59805137
Molecular FormulaC60H42N2O2
Molecular Weight823.01 g/mol
Exact Mass822.32
IUPAC Name2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine
SMILESCOc1cc2cc3cc(-c4ccc5ccc(-c6ccc7cc8c(cc(OC)c9cc(-c%10cccc(C)n%10)ccc98)cc7c6)cc5c4)ccc3cc2c2ccc(-c3cccc(C)n3)cc12
InChIInChI=1S/C60H42N2O2/c1-35-7-5-9-57(61-35)44-19-21-51-53-29-42-17-15-40(25-47(42)27-49(53)33-59(63-3)55(51)31-44)38-13-11-37-12-14-39(24-46(37)23-38)41-16-18-43-30-54-50(28-48(43)26-41)34-60(64-4)56-32-45(20-22-52(54)56)58-10-6-8-36(2)62-58/h5-34H,1-4H3
InChIKeyVCKVFYJCOLVTIZ-UHFFFAOYSA-N
XLogP15.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.01
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine?
The IUPAC name of 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine (CID 59805137) is 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine.
What is the SMILES notation for 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine?
The canonical SMILES for 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine is COc1cc2cc3cc(-c4ccc5ccc(-c6ccc7cc8c(cc(OC)c9cc(-c%10cccc(C)n%10)ccc98)cc7c6)cc5c4)ccc3cc2c2ccc(-c3cccc(C)n3)cc12.
What is the InChIKey of 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine?
The InChIKey is VCKVFYJCOLVTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2O2/c1-35-7-5-9-57(61-35)44-19-21-51-53-29-42-17-15-40(25-47(42)27-49(53)33-59(63-3)55(51)31-44)38-13-11-37-12-14-39(24-46(37)23-38)41-16-18-43-30-54-50(28-48(43)26-41)34-60(64-4)56-32-45(20-22-52(54)56)58-10-6-8-36(2)62-58/h5-34H,1-4H3.
What are the key properties of 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine?
2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine has a molecular weight of 823.01 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-9-[7-[5-methoxy-3-(6-methyl-2-pyridinyl)benzo[a]anthracen-9-yl]naphthalen-2-yl]benzo[a]anthracen-3-yl]-6-methylpyridine is sourced from PubChem (CID 59805137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).