N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine

C40H27NO — CID 90168355

IUPACN-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine
SMILESCOc1cc(C)cc(N(c2cc3ccc4cccc5ccc(c2)c3c45)c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C40H27NO/c1-24-17-33(23-36(18-24)42-2)41(34-19-29-13-9-25-5-3-6-26-10-14-30(20-34)39(29)37(25)26)35-21-31-15-11-27-7-4-8-28-12-16-32(22-35)40(31)38(27)28/h3-23H,1-2H3
InChIKeyCTVDXDDNGFAREX-UHFFFAOYSA-N
MW537.66 g/mol
LogP11.27
Rot. Bonds4

About N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine

N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine (PubChem CID 90168355) has the molecular formula C40H27NO and a molecular weight of 537.66 g/mol. Its IUPAC name is N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine.

Molecular Properties

Compound NameN-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine
PubChem CID90168355
Molecular FormulaC40H27NO
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC NameN-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine
SMILESCOc1cc(C)cc(N(c2cc3ccc4cccc5ccc(c2)c3c45)c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C40H27NO/c1-24-17-33(23-36(18-24)42-2)41(34-19-29-13-9-25-5-3-6-26-10-14-30(20-34)39(29)37(25)26)35-21-31-15-11-27-7-4-8-28-12-16-32(22-35)40(31)38(27)28/h3-23H,1-2H3
InChIKeyCTVDXDDNGFAREX-UHFFFAOYSA-N
XLogP11.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine?
The IUPAC name of N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine (CID 90168355) is N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine.
What is the SMILES notation for N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine?
The canonical SMILES for N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine is COc1cc(C)cc(N(c2cc3ccc4cccc5ccc(c2)c3c45)c2cc3ccc4cccc5ccc(c2)c3c45)c1.
What is the InChIKey of N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine?
The InChIKey is CTVDXDDNGFAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO/c1-24-17-33(23-36(18-24)42-2)41(34-19-29-13-9-25-5-3-6-26-10-14-30(20-34)39(29)37(25)26)35-21-31-15-11-27-7-4-8-28-12-16-32(22-35)40(31)38(27)28/h3-23H,1-2H3.
What are the key properties of N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine?
N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine has a molecular weight of 537.66 g/mol, XLogP of 11.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine is sourced from PubChem (CID 90168355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).