[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate

C36H25NO2 — CID 58803545

IUPAC[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
SMILESCc1ccc(N(c2ccc(-c3ccc(OC=O)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C36H25NO2/c1-24-5-15-30(16-6-24)37(31-17-9-25(10-18-31)26-11-19-32(20-12-26)39-23-38)34-22-14-29-8-7-27-3-2-4-28-13-21-33(34)36(29)35(27)28/h2-23H,1H3
InChIKeyKBBZRUXRKQCODZ-UHFFFAOYSA-N
MW503.60 g/mol
LogP9.56
Rot. Bonds6

About [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate

[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate (PubChem CID 58803545) has the molecular formula C36H25NO2 and a molecular weight of 503.60 g/mol. Its IUPAC name is [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate.

Molecular Properties

Compound Name[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
PubChem CID58803545
Molecular FormulaC36H25NO2
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate
SMILESCc1ccc(N(c2ccc(-c3ccc(OC=O)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C36H25NO2/c1-24-5-15-30(16-6-24)37(31-17-9-25(10-18-31)26-11-19-32(20-12-26)39-23-38)34-22-14-29-8-7-27-3-2-4-28-13-21-33(34)36(29)35(27)28/h2-23H,1H3
InChIKeyKBBZRUXRKQCODZ-UHFFFAOYSA-N
XLogP9.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl] formate
CID 58803524
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
CID 59739434
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965
N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
CID 150518611
N-(4-methylphenyl)-N-[4-(2-naphthalen-1-ylethenyl)phenyl]pyren-1-amine
CID 58817047
10-N,10-N,25-N,25-N-tetrakis(4-methylphenyl)nonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3,5,7(34),8,10,12,14,16(33),17(31),18,20,22(32),23,25,27,29-heptadecaene-10,25-diamine
CID 23443846
N-[4-(4-phenylphenyl)phenyl]-N-(4-propylphenyl)pyren-1-amine
CID 59836976
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate?
The IUPAC name of [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate (CID 58803545) is [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate.
What is the SMILES notation for [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate?
The canonical SMILES for [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate is Cc1ccc(N(c2ccc(-c3ccc(OC=O)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate?
The InChIKey is KBBZRUXRKQCODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NO2/c1-24-5-15-30(16-6-24)37(31-17-9-25(10-18-31)26-11-19-32(20-12-26)39-23-38)34-22-14-29-8-7-27-3-2-4-28-13-21-33(34)36(29)35(27)28/h2-23H,1H3.
What are the key properties of [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate?
[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate has a molecular weight of 503.60 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenyl] formate is sourced from PubChem (CID 58803545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).