butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline

C37H42N2 — CID 91527554

IUPACbutane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.CC.CC.CCCC
InChIInChI=1S/C29H20N2.C4H10.2C2H6/c1-3-10-25(11-4-1)31(26-12-5-2-6-13-26)30-20-24-17-16-23-15-14-21-8-7-9-22-18-19-27(24)29(23)28(21)22;1-3-4-2;2*1-2/h1-20H;3-4H2,1-2H3;2*1-2H3
InChIKeyRPUNISWLNWVGBL-UHFFFAOYSA-N
MW514.76 g/mol
LogP11.61
Rot. Bonds5

About butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline

butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline (PubChem CID 91527554) has the molecular formula C37H42N2 and a molecular weight of 514.76 g/mol. Its IUPAC name is butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline.

Molecular Properties

Compound Namebutane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
PubChem CID91527554
Molecular FormulaC37H42N2
Molecular Weight514.76 g/mol
Exact Mass514.33
IUPAC Namebutane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline
SMILESC(=NN(c1ccccc1)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.CC.CC.CCCC
InChIInChI=1S/C29H20N2.C4H10.2C2H6/c1-3-10-25(11-4-1)31(26-12-5-2-6-13-26)30-20-24-17-16-23-15-14-21-8-7-9-22-18-19-27(24)29(23)28(21)22;1-3-4-2;2*1-2/h1-20H;3-4H2,1-2H3;2*1-2H3
InChIKeyRPUNISWLNWVGBL-UHFFFAOYSA-N
XLogP11.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-(pyren-4-ylmethylideneamino)aniline
CID 59963659
N-prop-2-enyl-N-[(E)-pyren-1-ylmethylideneamino]aniline
CID 172945532
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
4-[(E)-(diphenylhydrazinylidene)methyl]-3-methyl-N,N-diphenylaniline
CID 15044303
N-[[2-bromo-4-(diethylamino)phenyl]methylideneamino]-N-phenylnaphthalen-2-amine
CID 57356469
N-[(E)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-N-phenylnaphthalen-1-amine
CID 20650331
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-N-phenylnaphthalen-1-amine;4-[(E)-(diphenylhydrazinylidene)methyl]-N,N-diethylaniline
CID 87966041
1-[(Z)-(diphenylhydrazinylidene)methyl]naphthalen-2-ol
CID 136690442
diethyl 2-(pyren-1-ylmethylidene)propanedioate
CID 3625280
N-(2-phenyltellanylethyl)-1-pyren-1-ylmethanimine
CID 156598635
5-(dimethylamino)-2-[(diphenylhydrazinylidene)methyl]phenol
CID 136612078
4-[(E)-(diphenylhydrazinylidene)methyl]-N-[4-[4-(N-[4-[(E)-(diphenylhydrazinylidene)methyl]-3-methylphenyl]-4-methylanilino)phenyl]phenyl]-3-methyl-N-(4-methylphenyl)aniline
CID 172986340

Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline?
The IUPAC name of butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline (CID 91527554) is butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline.
What is the SMILES notation for butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline?
The canonical SMILES for butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline is C(=NN(c1ccccc1)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34.CC.CC.CCCC.
What is the InChIKey of butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline?
The InChIKey is RPUNISWLNWVGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2.C4H10.2C2H6/c1-3-10-25(11-4-1)31(26-12-5-2-6-13-26)30-20-24-17-16-23-15-14-21-8-7-9-22-18-19-27(24)29(23)28(21)22;1-3-4-2;2*1-2/h1-20H;3-4H2,1-2H3;2*1-2H3.
What are the key properties of butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline?
butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline has a molecular weight of 514.76 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-phenyl-N-(pyren-1-ylmethylideneamino)aniline is sourced from PubChem (CID 91527554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).